(2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one

C31H38O8 — CID 102278627

IUPAC(2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one
SMILESCOc1ccc(CO[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H](/C=C\[C@H]2CC=CC(=O)O2)OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H38O8/c1-21(35-19-22-9-13-24(33-4)14-10-22)29-30(39-31(2,3)38-29)27(18-17-26-7-6-8-28(32)37-26)36-20-23-11-15-25(34-5)16-12-23/h6,8-18,21,26-27,29-30H,7,19-20H2,1-5H3/b18-17-/t21-,26+,27+,29-,30+/m0/s1
InChIKeyARPTZOZCBWCDNP-KRHCDWIUSA-N
MW538.64 g/mol
LogP5.14
Rot. Bonds12

About (2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one

(2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one (PubChem CID 102278627) has the molecular formula C31H38O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is (2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one
PubChem CID102278627
Molecular FormulaC31H38O8
Molecular Weight538.64 g/mol
Exact Mass538.26
IUPAC Name(2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one
SMILESCOc1ccc(CO[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H](/C=C\[C@H]2CC=CC(=O)O2)OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H38O8/c1-21(35-19-22-9-13-24(33-4)14-10-22)29-30(39-31(2,3)38-29)27(18-17-26-7-6-8-28(32)37-26)36-20-23-11-15-25(34-5)16-12-23/h6,8-18,21,26-27,29-30H,7,19-20H2,1-5H3/b18-17-/t21-,26+,27+,29-,30+/m0/s1
InChIKeyARPTZOZCBWCDNP-KRHCDWIUSA-N
XLogP5.14
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one
CID 91990026
2-[(1E,3E)-6-[(4-methoxyphenyl)methoxy]-3-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one
CID 134832150
(2R)-2-[(E)-3-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one
CID 70676018
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 158623694
2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde
CID 11774764
2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;methane
CID 159486819
(Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 23624556
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
(4S,5S)-4-[(Z,2S,5S)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-3-en-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10874918
2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid
CID 101179204
2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid
CID 11753078

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one (CID 102278627) is (2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one is COc1ccc(CO[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H](/C=C\[C@H]2CC=CC(=O)O2)OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one?
The InChIKey is ARPTZOZCBWCDNP-KRHCDWIUSA-N. The full InChI is InChI=1S/C31H38O8/c1-21(35-19-22-9-13-24(33-4)14-10-22)29-30(39-31(2,3)38-29)27(18-17-26-7-6-8-28(32)37-26)36-20-23-11-15-25(34-5)16-12-23/h6,8-18,21,26-27,29-30H,7,19-20H2,1-5H3/b18-17-/t21-,26+,27+,29-,30+/m0/s1.
What are the key properties of (2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one?
(2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one has a molecular weight of 538.64 g/mol, XLogP of 5.14, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 102278627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).