benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate

C69H84O24 — CID 58672805

IUPACbenzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
SMILESCOC1C(OC)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3OC(C(=O)OCc4ccccc4)[C@H](O)[C@H](OC)C3OC)C(OC(C)=O)C2C)[C@H](C(=O)OCc2ccccc2)O[C@@H]1O[C@H]1C(COCc2ccccc2)O[C@@H](OC)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C69H84O24/c1-41-52(86-43(3)71)53(89-68-61(77-6)55(75-4)51(72)56(91-68)64(73)84-37-47-30-20-12-21-31-47)50(40-81-42(2)70)87-66(41)92-59-57(76-5)62(78-7)69(93-60(59)65(74)85-38-48-32-22-13-23-33-48)90-54-49(39-80-34-44-24-14-9-15-25-44)88-67(79-8)63(83-36-46-28-18-11-19-29-46)58(54)82-35-45-26-16-10-17-27-45/h9-33,41,49-63,66-69,72H,34-40H2,1-8H3/t41?,49?,50-,51-,52?,53-,54+,55+,56?,57?,58-,59+,60-,61?,62?,63?,66-,67-,68-,69+/m1/s1
InChIKeyUQMURLMYHIDUQD-RHWGERDWSA-N
MW1297.41 g/mol
LogP6.11
Rot. Bonds30

About benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate

benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate (PubChem CID 58672805) has the molecular formula C69H84O24 and a molecular weight of 1297.41 g/mol. Its IUPAC name is benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
PubChem CID58672805
Molecular FormulaC69H84O24
Molecular Weight1297.41 g/mol
Exact Mass1296.54
IUPAC Namebenzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
SMILESCOC1C(OC)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3OC(C(=O)OCc4ccccc4)[C@H](O)[C@H](OC)C3OC)C(OC(C)=O)C2C)[C@H](C(=O)OCc2ccccc2)O[C@@H]1O[C@H]1C(COCc2ccccc2)O[C@@H](OC)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C69H84O24/c1-41-52(86-43(3)71)53(89-68-61(77-6)55(75-4)51(72)56(91-68)64(73)84-37-47-30-20-12-21-31-47)50(40-81-42(2)70)87-66(41)92-59-57(76-5)62(78-7)69(93-60(59)65(74)85-38-48-32-22-13-23-33-48)90-54-49(39-80-34-44-24-14-9-15-25-44)88-67(79-8)63(83-36-46-28-18-11-19-29-46)58(54)82-35-45-26-16-10-17-27-45/h9-33,41,49-63,66-69,72H,34-40H2,1-8H3/t41?,49?,50-,51-,52?,53-,54+,55+,56?,57?,58-,59+,60-,61?,62?,63?,66-,67-,68-,69+/m1/s1
InChIKeyUQMURLMYHIDUQD-RHWGERDWSA-N
XLogP6.11
TPSA263.88 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.41
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
(2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714547
Benzyl 2,3,4-tri-O-benzyl-D-glucopyranosyluronate
CID 87960890
benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482099
benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482100
(2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 71452242
(2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714544
(2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714545
(2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714546
(2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714548
(2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714549
(2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-1-methoxy-1,4-dioxo-4-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714550

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?
The IUPAC name of benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate (CID 58672805) is benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate.
What is the SMILES notation for benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?
The canonical SMILES for benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate is COC1C(OC)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3OC(C(=O)OCc4ccccc4)[C@H](O)[C@H](OC)C3OC)C(OC(C)=O)C2C)[C@H](C(=O)OCc2ccccc2)O[C@@H]1O[C@H]1C(COCc2ccccc2)O[C@@H](OC)C(OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?
The InChIKey is UQMURLMYHIDUQD-RHWGERDWSA-N. The full InChI is InChI=1S/C69H84O24/c1-41-52(86-43(3)71)53(89-68-61(77-6)55(75-4)51(72)56(91-68)64(73)84-37-47-30-20-12-21-31-47)50(40-81-42(2)70)87-66(41)92-59-57(76-5)62(78-7)69(93-60(59)65(74)85-38-48-32-22-13-23-33-48)90-54-49(39-80-34-44-24-14-9-15-25-44)88-67(79-8)63(83-36-46-28-18-11-19-29-46)58(54)82-35-45-26-16-10-17-27-45/h9-33,41,49-63,66-69,72H,34-40H2,1-8H3/t41?,49?,50-,51-,52?,53-,54+,55+,56?,57?,58-,59+,60-,61?,62?,63?,66-,67-,68-,69+/m1/s1.
What are the key properties of benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?
benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate has a molecular weight of 1297.41 g/mol, XLogP of 6.11, 30 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 58672805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).