(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol — IUPAC name, SMILES, InChIKey & properties

Name: (2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol

(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 131973410) has the molecular formula C55H67N3O15 and a molecular weight of 1010.15 g/mol. Its IUPAC name is (2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name	(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID	131973410
Molecular Formula	C55H67N3O15
Molecular Weight	1010.15 g/mol
Exact Mass	1009.46
IUPAC Name	(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol
SMILES	CC1C(O[C@@H]2OCC3(COCc4ccccc4)O[C@@H](c4ccccc4)O[C@H]23)[C@H](OCc2ccccc2)CO[C@H]1O[C@H]1C(C)O[C@@H](OC2C(C)[C@@H](N=[N+]=[N-])C(COCc3ccccc3)O[C@H]2O)C2OC(C)(C)OC21
InChI	InChI=1S/C55H67N3O15/c1-33-42(57-58-56)40(29-60-26-36-18-10-6-11-19-36)66-49(59)44(33)68-52-47-46(71-54(4,5)72-47)45(35(3)65-52)69-50-34(2)43(41(30-63-50)62-28-38-22-14-8-15-23-38)67-53-48-55(32-64-53,31-61-27-37-20-12-7-13-21-37)73-51(70-48)39-24-16-9-17-25-39/h6-25,33-35,40-53,59H,26-32H2,1-5H3/t33?,34?,35?,40?,41-,42-,43?,44?,45+,46?,47?,48-,49-,50+,51+,52+,53+,55?/m1/s1
InChIKey	BQVBBOLQNVBRSU-GMAAMWLLSA-N
XLogP	7.66
TPSA	198.21 Å²
H-Bond Donors	1
H-Bond Acceptors	16
Rotatable Bonds	19
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.15
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol?

The IUPAC name of (2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol (CID 131973410) is (2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol.

What is the SMILES notation for (2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol?

The canonical SMILES for (2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol is CC1C(O[C@@H]2OCC3(COCc4ccccc4)O[C@@H](c4ccccc4)O[C@H]23)[C@H](OCc2ccccc2)CO[C@H]1O[C@H]1C(C)O[C@@H](OC2C(C)[C@@H](N=[N+]=[N-])C(COCc3ccccc3)O[C@H]2O)C2OC(C)(C)OC21.

What is the InChIKey of (2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol?

The InChIKey is BQVBBOLQNVBRSU-GMAAMWLLSA-N. The full InChI is InChI=1S/C55H67N3O15/c1-33-42(57-58-56)40(29-60-26-36-18-10-6-11-19-36)66-49(59)44(33)68-52-47-46(71-54(4,5)72-47)45(35(3)65-52)69-50-34(2)43(41(30-63-50)62-28-38-22-14-8-15-23-38)67-53-48-55(32-64-53,31-61-27-37-20-12-7-13-21-37)73-51(70-48)39-24-16-9-17-25-39/h6-25,33-35,40-53,59H,26-32H2,1-5H3/t33?,34?,35?,40?,41-,42-,43?,44?,45+,46?,47?,48-,49-,50+,51+,52+,53+,55?/m1/s1.

What are the key properties of (2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol?

Where does this data come from?

All data for (2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 131973410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).