(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol

C74H91N3O15 — CID 58030359

IUPAC(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol
SMILESC[C@@H]1C(O)[C@H](OCC2O[C@@H](O[C@H]3C(COCc4ccccc4)O[C@@H](OC4C(OCc5ccccc5)C(OCc5ccccc5)C(OCc5ccccc5)[C@@H]5OC(C)(C)O[C@@H]45)C(N=[N+]=[N-])[C@H]3C)C(OCc3ccccc3)[C@@H](C)[C@H]2C)OC(COCc2ccccc2)[C@@H]1C
InChIInChI=1S/C74H91N3O15/c1-47-49(3)62(78)72(86-58(47)44-79-38-52-26-14-8-15-27-52)85-46-59-48(2)50(4)64(81-40-54-30-18-10-19-31-54)73(87-59)89-63-51(5)61(76-77-75)71(88-60(63)45-80-39-53-28-16-9-17-29-53)90-68-66(83-42-56-34-22-12-23-35-56)65(82-41-55-32-20-11-21-33-55)67(69-70(68)92-74(6,7)91-69)84-43-57-36-24-13-25-37-57/h8-37,47-51,58-73,78H,38-46H2,1-7H3/t47-,48-,49+,50+,51-,58?,59?,60?,61?,62?,63-,64?,65?,66?,67?,68?,69+,70+,71+,72-,73+/m1/s1
InChIKeyXUWSLNXDFWMMJV-WHZQJTQVSA-N
MW1262.55 g/mol
LogP12.48
Rot. Bonds28

About (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol

(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 58030359) has the molecular formula C74H91N3O15 and a molecular weight of 1262.55 g/mol. Its IUPAC name is (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol
PubChem CID58030359
Molecular FormulaC74H91N3O15
Molecular Weight1262.55 g/mol
Exact Mass1261.65
IUPAC Name(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol
SMILESC[C@@H]1C(O)[C@H](OCC2O[C@@H](O[C@H]3C(COCc4ccccc4)O[C@@H](OC4C(OCc5ccccc5)C(OCc5ccccc5)C(OCc5ccccc5)[C@@H]5OC(C)(C)O[C@@H]45)C(N=[N+]=[N-])[C@H]3C)C(OCc3ccccc3)[C@@H](C)[C@H]2C)OC(COCc2ccccc2)[C@@H]1C
InChIInChI=1S/C74H91N3O15/c1-47-49(3)62(78)72(86-58(47)44-79-38-52-26-14-8-15-27-52)85-46-59-48(2)50(4)64(81-40-54-30-18-10-19-31-54)73(87-59)89-63-51(5)61(76-77-75)71(88-60(63)45-80-39-53-28-16-9-17-29-53)90-68-66(83-42-56-34-22-12-23-35-56)65(82-41-55-32-20-11-21-33-55)67(69-70(68)92-74(6,7)91-69)84-43-57-36-24-13-25-37-57/h8-37,47-51,58-73,78H,38-46H2,1-7H3/t47-,48-,49+,50+,51-,58?,59?,60?,61?,62?,63-,64?,65?,66?,67?,68?,69+,70+,71+,72-,73+/m1/s1
InChIKeyXUWSLNXDFWMMJV-WHZQJTQVSA-N
XLogP12.48
TPSA198.21 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.55
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4S,6R)-6-[(3S,4R,6R)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 147830955
[(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58030360
[(3S,4S,6S)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
CID 174346545
[(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
CID 174346704
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363
(1S,2R,3S,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 10876698
(3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 11319594
(3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene
CID 12016260
(2S,3R,4R,5R,6R)-2-[[(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxy-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 54675197
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919
(1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 11240319
[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 161354385

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol (CID 58030359) is (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol is C[C@@H]1C(O)[C@H](OCC2O[C@@H](O[C@H]3C(COCc4ccccc4)O[C@@H](OC4C(OCc5ccccc5)C(OCc5ccccc5)C(OCc5ccccc5)[C@@H]5OC(C)(C)O[C@@H]45)C(N=[N+]=[N-])[C@H]3C)C(OCc3ccccc3)[C@@H](C)[C@H]2C)OC(COCc2ccccc2)[C@@H]1C.
What is the InChIKey of (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is XUWSLNXDFWMMJV-WHZQJTQVSA-N. The full InChI is InChI=1S/C74H91N3O15/c1-47-49(3)62(78)72(86-58(47)44-79-38-52-26-14-8-15-27-52)85-46-59-48(2)50(4)64(81-40-54-30-18-10-19-31-54)73(87-59)89-63-51(5)61(76-77-75)71(88-60(63)45-80-39-53-28-16-9-17-29-53)90-68-66(83-42-56-34-22-12-23-35-56)65(82-41-55-32-20-11-21-33-55)67(69-70(68)92-74(6,7)91-69)84-43-57-36-24-13-25-37-57/h8-37,47-51,58-73,78H,38-46H2,1-7H3/t47-,48-,49+,50+,51-,58?,59?,60?,61?,62?,63-,64?,65?,66?,67?,68?,69+,70+,71+,72-,73+/m1/s1.
What are the key properties of (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol?
(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 1262.55 g/mol, XLogP of 12.48, 28 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 58030359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).