(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

C25H36O3 — CID 144851300

IUPAC(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
SMILESCCC(/C=C(/C)[C@@H]1CCCCC(C)(C)c2cccc(c2)C/C=C/C(=O)O1)CO
InChIInChI=1S/C25H36O3/c1-5-20(18-26)16-19(2)23-13-6-7-15-25(3,4)22-12-8-10-21(17-22)11-9-14-24(27)28-23/h8-10,12,14,16-17,20,23,26H,5-7,11,13,15,18H2,1-4H3/b14-9+,19-16-/t20?,23-/m0/s1
InChIKeyKXSJAENZIKBAJI-MPHIAFHJSA-N
MW384.56 g/mol
LogP5.51
Rot. Bonds4

About (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

(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 (PubChem CID 144851300) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144851300
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(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
SMILESCCC(/C=C(/C)[C@@H]1CCCCC(C)(C)c2cccc(c2)C/C=C/C(=O)O1)CO
InChIInChI=1S/C25H36O3/c1-5-20(18-26)16-19(2)23-13-6-7-15-25(3,4)22-12-8-10-21(17-22)11-9-14-24(27)28-23/h8-10,12,14,16-17,20,23,26H,5-7,11,13,15,18H2,1-4H3/b14-9+,19-16-/t20?,23-/m0/s1
InChIKeyKXSJAENZIKBAJI-MPHIAFHJSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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Bitungolide F
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Strictifolione
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trans-Cinnamic acid dodecyl ester
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[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 163641690
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 163641691
(2R)-2-[(E,2S,4R,6S)-2,4,6-trihydroxy-10-phenyldec-9-enyl]-2,3-dihydropyran-6-one
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(2R)-2-[(E,2R,4S)-2,4-dihydroxy-8-phenyloct-7-enyl]-2,3-dihydropyran-6-one
CID 177642868
(2R)-2-[(E,2S,6S,8S)-2,6,8-trihydroxy-12-phenyldodec-11-enyl]-2,3-dihydropyran-6-one
CID 177643103
(2R)-2-[(3E,6S,8S,11E)-2,6,8-trihydroxy-12-phenyldodeca-3,11-dienyl]-2,3-dihydropyran-6-one
CID 177643507

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(/C=C(/C)[C@@H]1CCCCC(C)(C)c2cccc(c2)C/C=C/C(=O)O1)CO.
What is the InChIKey of (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?
The InChIKey is KXSJAENZIKBAJI-MPHIAFHJSA-N. The full InChI is InChI=1S/C25H36O3/c1-5-20(18-26)16-19(2)23-13-6-7-15-25(3,4)22-12-8-10-21(17-22)11-9-14-24(27)28-23/h8-10,12,14,16-17,20,23,26H,5-7,11,13,15,18H2,1-4H3/b14-9+,19-16-/t20?,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.56 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144851300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).