[(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate

C32H36O9 — CID 10875433

IUPAC[(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate
SMILESCOc1ccc(CO[C@H]2[C@@H](OC)O/C(=C\OC(C)=O)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C32H36O9/c1-22(33)37-21-28-29(38-19-24-10-14-26(34-2)15-11-24)30(39-18-23-8-6-5-7-9-23)31(32(36-4)41-28)40-20-25-12-16-27(35-3)17-13-25/h5-17,21,29-32H,18-20H2,1-4H3/b28-21-/t29-,30+,31-,32+/m1/s1
InChIKeyQTQJRLWQGTYYIX-OHRBWJJVSA-N
MW564.63 g/mol
LogP5.17
Rot. Bonds13

About [(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate

[(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate (PubChem CID 10875433) has the molecular formula C32H36O9 and a molecular weight of 564.63 g/mol. Its IUPAC name is [(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate.

Molecular Properties

Compound Name[(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate
PubChem CID10875433
Molecular FormulaC32H36O9
Molecular Weight564.63 g/mol
Exact Mass564.24
IUPAC Name[(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate
SMILESCOc1ccc(CO[C@H]2[C@@H](OC)O/C(=C\OC(C)=O)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C32H36O9/c1-22(33)37-21-28-29(38-19-24-10-14-26(34-2)15-11-24)30(39-18-23-8-6-5-7-9-23)31(32(36-4)41-28)40-20-25-12-16-27(35-3)17-13-25/h5-17,21,29-32H,18-20H2,1-4H3/b28-21-/t29-,30+,31-,32+/m1/s1
InChIKeyQTQJRLWQGTYYIX-OHRBWJJVSA-N
XLogP5.17
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-ylidene]methyl acetate
CID 73106838
[(E)-[(3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-ylidene]methyl] acetate
CID 10839231
[(1R,2R,3S,4R,5S)-2-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-oxo-3,4-bis(phenylmethoxy)cyclohexyl] acetate
CID 10864262
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(3S,4S,5R,6S)-2-(difluoromethylidene)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 162538393
[(2R,3R,4S,5R,6R)-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 101103346
[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-2-yl]methanol
CID 101181245
[(2R,3R,4S,5R)-6-oxo-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 155351672
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(2S,3R,4S,5R)-2-[(4-methoxyphenyl)methoxy]-5-methyl-3,4-bis(phenylmethoxy)cyclohexan-1-one
CID 58895868
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate?
The IUPAC name of [(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate (CID 10875433) is [(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate.
What is the SMILES notation for [(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate?
The canonical SMILES for [(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate is COc1ccc(CO[C@H]2[C@@H](OC)O/C(=C\OC(C)=O)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate?
The InChIKey is QTQJRLWQGTYYIX-OHRBWJJVSA-N. The full InChI is InChI=1S/C32H36O9/c1-22(33)37-21-28-29(38-19-24-10-14-26(34-2)15-11-24)30(39-18-23-8-6-5-7-9-23)31(32(36-4)41-28)40-20-25-12-16-27(35-3)17-13-25/h5-17,21,29-32H,18-20H2,1-4H3/b28-21-/t29-,30+,31-,32+/m1/s1.
What are the key properties of [(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate?
[(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate has a molecular weight of 564.63 g/mol, XLogP of 5.17, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate is sourced from PubChem (CID 10875433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).