(3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one

C26H38O5 — CID 130457880

IUPAC(3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one
SMILESCC[C@H](/C=C(/C)C1C[C@@H](OC)C[C@H](O)C(C)(C)c2cccc(c2)C/C=C/C(=O)O1)CO
InChIInChI=1S/C26H38O5/c1-6-19(17-27)13-18(2)23-15-22(30-5)16-24(28)26(3,4)21-11-7-9-20(14-21)10-8-12-25(29)31-23/h7-9,11-14,19,22-24,27-28H,6,10,15-17H2,1-5H3/b12-8+,18-13-/t19-,22-,23?,24+/m1/s1
InChIKeyWBJDDAWRFMKSKS-IABPPLCYSA-N
MW430.59 g/mol
LogP4.11
Rot. Bonds5

About (3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one

(3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one (PubChem CID 130457880) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one.

Molecular Properties

Compound Name(3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one
PubChem CID130457880
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name(3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one
SMILESCC[C@H](/C=C(/C)C1C[C@@H](OC)C[C@H](O)C(C)(C)c2cccc(c2)C/C=C/C(=O)O1)CO
InChIInChI=1S/C26H38O5/c1-6-19(17-27)13-18(2)23-15-22(30-5)16-24(28)26(3,4)21-11-7-9-20(14-21)10-8-12-25(29)31-23/h7-9,11-14,19,22-24,27-28H,6,10,15-17H2,1-5H3/b12-8+,18-13-/t19-,22-,23?,24+/m1/s1
InChIKeyWBJDDAWRFMKSKS-IABPPLCYSA-N
XLogP4.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one with MolForge

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Related Compounds

(3E,7S)-7-[(Z)-4-(hydroxymethyl)hex-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one
CID 144851300
(3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
CID 130457879
(3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
CID 159935164
(3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
CID 130457900
(3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione
CID 130457936
(1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 24808916
(3S,4R,6S,8R,9R,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecane-2,10-dione
CID 46944349
3-methoxy-1-[3-(2-methylpropyl)phenyl]cyclobutan-1-ol
CID 106823598
N-[(6-oxo-2,3-dihydropyran-2-yl)methyl]acetamide
CID 77420532
(3E,13E)-16-[(E)-but-2-en-2-yl]-8-methoxy-5,5,7,9-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,6-dione
CID 22966993
benzyl N-[(1R)-2-hydroxy-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]carbamate
CID 24772932
[(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate
CID 11808267

Frequently Asked Questions

What is the IUPAC name of (3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one?
The IUPAC name of (3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one (CID 130457880) is (3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one.
What is the SMILES notation for (3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one?
The canonical SMILES for (3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one is CC[C@H](/C=C(/C)C1C[C@@H](OC)C[C@H](O)C(C)(C)c2cccc(c2)C/C=C/C(=O)O1)CO.
What is the InChIKey of (3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one?
The InChIKey is WBJDDAWRFMKSKS-IABPPLCYSA-N. The full InChI is InChI=1S/C26H38O5/c1-6-19(17-27)13-18(2)23-15-22(30-5)16-24(28)26(3,4)21-11-7-9-20(14-21)10-8-12-25(29)31-23/h7-9,11-14,19,22-24,27-28H,6,10,15-17H2,1-5H3/b12-8+,18-13-/t19-,22-,23?,24+/m1/s1.
What are the key properties of (3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one?
(3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one has a molecular weight of 430.59 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one is sourced from PubChem (CID 130457880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).