methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate

C42H52O10 — CID 11491028

IUPACmethyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@](OC)(C(C)(C)/C=C/COCc2ccc(OC)cc2)C1=O
InChIInChI=1S/C42H52O10/c1-30(50-28-31-12-9-8-10-13-31)38(51-29-33-16-20-36(46-5)21-17-33)26-37-24-34(25-39(43)47-6)40(44)42(48-7,52-37)41(2,3)22-11-23-49-27-32-14-18-35(45-4)19-15-32/h8-22,25,30,37-38H,23-24,26-29H2,1-7H3/b22-11+,34-25+/t30-,37+,38-,42-/m1/s1
InChIKeyHCFDOZJNNWXXQW-HPAITZGOSA-N
MW716.87 g/mol
LogP7.18
Rot. Bonds19

About methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate

methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate (PubChem CID 11491028) has the molecular formula C42H52O10 and a molecular weight of 716.87 g/mol. Its IUPAC name is methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate
PubChem CID11491028
Molecular FormulaC42H52O10
Molecular Weight716.87 g/mol
Exact Mass716.36
IUPAC Namemethyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@](OC)(C(C)(C)/C=C/COCc2ccc(OC)cc2)C1=O
InChIInChI=1S/C42H52O10/c1-30(50-28-31-12-9-8-10-13-31)38(51-29-33-16-20-36(46-5)21-17-33)26-37-24-34(25-39(43)47-6)40(44)42(48-7,52-37)41(2,3)22-11-23-49-27-32-14-18-35(45-4)19-15-32/h8-22,25,30,37-38H,23-24,26-29H2,1-7H3/b22-11+,34-25+/t30-,37+,38-,42-/m1/s1
InChIKeyHCFDOZJNNWXXQW-HPAITZGOSA-N
XLogP7.18
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate (CID 11491028) is methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate is COC(=O)/C=C1\C[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@](OC)(C(C)(C)/C=C/COCc2ccc(OC)cc2)C1=O.
What is the InChIKey of methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate?
The InChIKey is HCFDOZJNNWXXQW-HPAITZGOSA-N. The full InChI is InChI=1S/C42H52O10/c1-30(50-28-31-12-9-8-10-13-31)38(51-29-33-16-20-36(46-5)21-17-33)26-37-24-34(25-39(43)47-6)40(44)42(48-7,52-37)41(2,3)22-11-23-49-27-32-14-18-35(45-4)19-15-32/h8-22,25,30,37-38H,23-24,26-29H2,1-7H3/b22-11+,34-25+/t30-,37+,38-,42-/m1/s1.
What are the key properties of methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate?
methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate has a molecular weight of 716.87 g/mol, XLogP of 7.18, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-ylidene]acetate is sourced from PubChem (CID 11491028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).