[(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate

C30H32O8 — CID 71818348

IUPAC[(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate
SMILESCOc1ccc(COC2C=C(COC(=O)c3ccccc3)[C@@H](O)[C@H](OCc3ccc(OC)cc3)[C@H]2O)cc1
InChIInChI=1S/C30H32O8/c1-34-24-12-8-20(9-13-24)17-36-26-16-23(19-38-30(33)22-6-4-3-5-7-22)27(31)29(28(26)32)37-18-21-10-14-25(35-2)15-11-21/h3-16,26-29,31-32H,17-19H2,1-2H3/t26?,27-,28+,29+/m1/s1
InChIKeySGUDHBNXRJISMS-FDYVXIQZSA-N
MW520.58 g/mol
LogP3.69
Rot. Bonds11

About [(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate

[(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate (PubChem CID 71818348) has the molecular formula C30H32O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate
PubChem CID71818348
Molecular FormulaC30H32O8
Molecular Weight520.58 g/mol
Exact Mass520.21
IUPAC Name[(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate
SMILESCOc1ccc(COC2C=C(COC(=O)c3ccccc3)[C@@H](O)[C@H](OCc3ccc(OC)cc3)[C@H]2O)cc1
InChIInChI=1S/C30H32O8/c1-34-24-12-8-20(9-13-24)17-36-26-16-23(19-38-30(33)22-6-4-3-5-7-22)27(31)29(28(26)32)37-18-21-10-14-25(35-2)15-11-21/h3-16,26-29,31-32H,17-19H2,1-2H3/t26?,27-,28+,29+/m1/s1
InChIKeySGUDHBNXRJISMS-FDYVXIQZSA-N
XLogP3.69
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
CID 51693964
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
CID 102584787
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
[(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate
CID 155567696
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methoxy]oxan-3-yl] benzoate
CID 102573418
[(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate
CID 101233637

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate?
The IUPAC name of [(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate (CID 71818348) is [(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate.
What is the SMILES notation for [(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate?
The canonical SMILES for [(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate is COc1ccc(COC2C=C(COC(=O)c3ccccc3)[C@@H](O)[C@H](OCc3ccc(OC)cc3)[C@H]2O)cc1.
What is the InChIKey of [(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate?
The InChIKey is SGUDHBNXRJISMS-FDYVXIQZSA-N. The full InChI is InChI=1S/C30H32O8/c1-34-24-12-8-20(9-13-24)17-36-26-16-23(19-38-30(33)22-6-4-3-5-7-22)27(31)29(28(26)32)37-18-21-10-14-25(35-2)15-11-21/h3-16,26-29,31-32H,17-19H2,1-2H3/t26?,27-,28+,29+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate?
[(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate has a molecular weight of 520.58 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate is sourced from PubChem (CID 71818348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).