(2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one

C28H42O7 — CID 11123815

IUPAC(2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one
SMILESCOc1ccc(COC/C=C(\C)[C@H](OC)[C@@H](C)[C@@H](O)CC(=O)/C(C)=C/COC2CCCCO2)cc1
InChIInChI=1S/C28H42O7/c1-20(14-17-35-27-8-6-7-15-34-27)25(29)18-26(30)22(3)28(32-5)21(2)13-16-33-19-23-9-11-24(31-4)12-10-23/h9-14,22,26-28,30H,6-8,15-19H2,1-5H3/b20-14+,21-13+/t22-,26-,27?,28-/m0/s1
InChIKeyWNKTUJCZZJSNCG-FSLJDNFDSA-N
MW490.64 g/mol
LogP4.62
Rot. Bonds15

About (2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one

(2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one (PubChem CID 11123815) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is (2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one.

Molecular Properties

Compound Name(2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one
PubChem CID11123815
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Name(2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one
SMILESCOc1ccc(COC/C=C(\C)[C@H](OC)[C@@H](C)[C@@H](O)CC(=O)/C(C)=C/COC2CCCCO2)cc1
InChIInChI=1S/C28H42O7/c1-20(14-17-35-27-8-6-7-15-34-27)25(29)18-26(30)22(3)28(32-5)21(2)13-16-33-19-23-9-11-24(31-4)12-10-23/h9-14,22,26-28,30H,6-8,15-19H2,1-5H3/b20-14+,21-13+/t22-,26-,27?,28-/m0/s1
InChIKeyWNKTUJCZZJSNCG-FSLJDNFDSA-N
XLogP4.62
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol
CID 10860702
methyl (Z)-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-(oxan-2-yloxy)but-2-enoate
CID 10992130
(2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol
CID 102461439
2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818
tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane
CID 66938059
(2E,4S,6S,7R,8R,9E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethylundeca-2,9-dienal
CID 11061225
[4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone
CID 58732511
tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate
CID 134941327
2-[4-(4-methoxyphenyl)buta-2,3-dienoxy]oxane
CID 44519885
[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate
CID 66937908
2-(4-methoxyphenyl)-N-[(2R)-oxan-2-yl]oxyacetamide
CID 94817277
(5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one
CID 139931637

Frequently Asked Questions

What is the IUPAC name of (2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one?
The IUPAC name of (2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one (CID 11123815) is (2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one.
What is the SMILES notation for (2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one?
The canonical SMILES for (2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one is COc1ccc(COC/C=C(\C)[C@H](OC)[C@@H](C)[C@@H](O)CC(=O)/C(C)=C/COC2CCCCO2)cc1.
What is the InChIKey of (2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one?
The InChIKey is WNKTUJCZZJSNCG-FSLJDNFDSA-N. The full InChI is InChI=1S/C28H42O7/c1-20(14-17-35-27-8-6-7-15-34-27)25(29)18-26(30)22(3)28(32-5)21(2)13-16-33-19-23-9-11-24(31-4)12-10-23/h9-14,22,26-28,30H,6-8,15-19H2,1-5H3/b20-14+,21-13+/t22-,26-,27?,28-/m0/s1.
What are the key properties of (2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one?
(2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one has a molecular weight of 490.64 g/mol, XLogP of 4.62, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one is sourced from PubChem (CID 11123815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).