(4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one

C29H38O7 — CID 177403690

IUPAC(4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one
SMILESCOCOC1C[C@H](CCOCc2ccc(OC)cc2)OC(=O)c2c(cccc2OC)C/C=C/C[C@@H]1C
InChIInChI=1S/C29H38O7/c1-21-8-5-6-9-23-10-7-11-26(33-4)28(23)29(30)36-25(18-27(21)35-20-31-2)16-17-34-19-22-12-14-24(32-3)15-13-22/h5-7,10-15,21,25,27H,8-9,16-20H2,1-4H3/b6-5+/t21-,25-,27?/m0/s1
InChIKeyCBCNRTLFKUXYAT-QCCBPOGKSA-N
MW498.62 g/mol
LogP5.35
Rot. Bonds10

About (4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one

(4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one (PubChem CID 177403690) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is (4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one.

Molecular Properties

Compound Name(4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one
PubChem CID177403690
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name(4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one
SMILESCOCOC1C[C@H](CCOCc2ccc(OC)cc2)OC(=O)c2c(cccc2OC)C/C=C/C[C@@H]1C
InChIInChI=1S/C29H38O7/c1-21-8-5-6-9-23-10-7-11-26(33-4)28(23)29(30)36-25(18-27(21)35-20-31-2)16-17-34-19-22-12-14-24(32-3)15-13-22/h5-7,10-15,21,25,27H,8-9,16-20H2,1-4H3/b6-5+/t21-,25-,27?/m0/s1
InChIKeyCBCNRTLFKUXYAT-QCCBPOGKSA-N
XLogP5.35
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoate
CID 89257970
(E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide
CID 89257973
(2S,3S)-2-(methoxymethoxy)-3-[(4-methoxyphenyl)methoxy]oxirane
CID 100966838
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal
CID 11239556
methyl (2R,3S,5R)-3-hydroxy-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolane-2-carboxylate
CID 101373892
3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one
CID 134812857
(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane
CID 102400251
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
(2R,4R,6R)-2-(iodomethyl)-4-(methoxymethoxy)-6-(2-phenylmethoxyethyl)oxane
CID 50915847
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651
(2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one
CID 11082950

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one?
The IUPAC name of (4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one (CID 177403690) is (4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one.
What is the SMILES notation for (4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one?
The canonical SMILES for (4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one is COCOC1C[C@H](CCOCc2ccc(OC)cc2)OC(=O)c2c(cccc2OC)C/C=C/C[C@@H]1C.
What is the InChIKey of (4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one?
The InChIKey is CBCNRTLFKUXYAT-QCCBPOGKSA-N. The full InChI is InChI=1S/C29H38O7/c1-21-8-5-6-9-23-10-7-11-26(33-4)28(23)29(30)36-25(18-27(21)35-20-31-2)16-17-34-19-22-12-14-24(32-3)15-13-22/h5-7,10-15,21,25,27H,8-9,16-20H2,1-4H3/b6-5+/t21-,25-,27?/m0/s1.
What are the key properties of (4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one?
(4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one has a molecular weight of 498.62 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one is sourced from PubChem (CID 177403690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).