methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate

C41H46O12 — CID 129274142

IUPACmethyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)C1O[C@H](OCC2O[C@H](O)[C@H](OCc3ccccc3)C(O)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H46O12/c1-46-39(44)38-35(48-23-28-16-8-3-9-17-28)33(43)37(50-25-30-20-12-5-13-21-30)41(53-38)51-26-31-34(47-22-27-14-6-2-7-15-27)32(42)36(40(45)52-31)49-24-29-18-10-4-11-19-29/h2-21,31-38,40-43,45H,22-26H2,1H3/t31?,32?,33-,34+,35-,36+,37?,38?,40-,41-/m0/s1
InChIKeyVBKAXBLSGZFVEP-VBRUTQJQSA-N
MW730.81 g/mol
LogP3.68
Rot. Bonds16

About methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 129274142) has the molecular formula C41H46O12 and a molecular weight of 730.81 g/mol. Its IUPAC name is methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID129274142
Molecular FormulaC41H46O12
Molecular Weight730.81 g/mol
Exact Mass730.30
IUPAC Namemethyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)C1O[C@H](OCC2O[C@H](O)[C@H](OCc3ccccc3)C(O)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H46O12/c1-46-39(44)38-35(48-23-28-16-8-3-9-17-28)33(43)37(50-25-30-20-12-5-13-21-30)41(53-38)51-26-31-34(47-22-27-14-6-2-7-15-27)32(42)36(40(45)52-31)49-24-29-18-10-4-11-19-29/h2-21,31-38,40-43,45H,22-26H2,1H3/t31?,32?,33-,34+,35-,36+,37?,38?,40-,41-/m0/s1
InChIKeyVBKAXBLSGZFVEP-VBRUTQJQSA-N
XLogP3.68
TPSA151.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.81
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10863561
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 67943710
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 56618946
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
(3R,4R,5R)-5-(methoxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 54024866
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-2-ol
CID 54589858
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 101415986
benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
methyl (2R,3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 11060198
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
(2R,3R,4R,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,4-diol
CID 102496220

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 129274142) is methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate is COC(=O)C1O[C@H](OCC2O[C@H](O)[C@H](OCc3ccccc3)C(O)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is VBKAXBLSGZFVEP-VBRUTQJQSA-N. The full InChI is InChI=1S/C41H46O12/c1-46-39(44)38-35(48-23-28-16-8-3-9-17-28)33(43)37(50-25-30-20-12-5-13-21-30)41(53-38)51-26-31-34(47-22-27-14-6-2-7-15-27)32(42)36(40(45)52-31)49-24-29-18-10-4-11-19-29/h2-21,31-38,40-43,45H,22-26H2,1H3/t31?,32?,33-,34+,35-,36+,37?,38?,40-,41-/m0/s1.
What are the key properties of methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 730.81 g/mol, XLogP of 3.68, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,6S)-6-[[(3S,5R,6S)-4,6-dihydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-3,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 129274142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).