(4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one

C19H28O3 — CID 162905450

IUPAC(4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one
SMILESC=C1CC[C@@H]2CCC=C(C(=O)C[C@]3(C)O[C@H]3[C@@H](O)C1)C2(C)C
InChIInChI=1S/C19H28O3/c1-12-8-9-13-6-5-7-14(18(13,2)3)16(21)11-19(4)17(22-19)15(20)10-12/h7,13,15,17,20H,1,5-6,8-11H2,2-4H3/t13-,15-,17-,19-/m0/s1
InChIKeyHOLAXAWUGWLWRE-CJCBUOBESA-N
MW304.43 g/mol
LogP3.57
Rot. Bonds

About (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one

(4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one (PubChem CID 162905450) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one.

Molecular Properties

Compound Name(4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one
PubChem CID162905450
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one
SMILESC=C1CC[C@@H]2CCC=C(C(=O)C[C@]3(C)O[C@H]3[C@@H](O)C1)C2(C)C
InChIInChI=1S/C19H28O3/c1-12-8-9-13-6-5-7-14(18(13,2)3)16(21)11-19(4)17(22-19)15(20)10-12/h7,13,15,17,20H,1,5-6,8-11H2,2-4H3/t13-,15-,17-,19-/m0/s1
InChIKeyHOLAXAWUGWLWRE-CJCBUOBESA-N
XLogP3.57
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one with MolForge

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Related Compounds

(4E,6S,11S)-6-hydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-one
CID 23244088
(1R,3E,5R,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
CID 162891768
(1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
CID 24762911
(1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
CID 24762910
(4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one
CID 155617821
(10Z)-4,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 101297727
(1-acetyloxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate
CID 75214819
5-methylidene-2-prop-1-en-2-ylcyclohexan-1-ol
CID 14867013
[(1R,3E,5S,10R)-1-acetyloxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
CID 46830762
(1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol
CID 24764024
(1S,2R,4R,7E,11E,14S,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-17-one
CID 101318122
(1S,6Z)-11,11-dimethyl-8-methylidenebicyclo[5.3.1]undec-6-en-2-one
CID 177435836

Frequently Asked Questions

What is the IUPAC name of (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one?
The IUPAC name of (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one (CID 162905450) is (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one.
What is the SMILES notation for (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one?
The canonical SMILES for (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one is C=C1CC[C@@H]2CCC=C(C(=O)C[C@]3(C)O[C@H]3[C@@H](O)C1)C2(C)C.
What is the InChIKey of (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one?
The InChIKey is HOLAXAWUGWLWRE-CJCBUOBESA-N. The full InChI is InChI=1S/C19H28O3/c1-12-8-9-13-6-5-7-14(18(13,2)3)16(21)11-19(4)17(22-19)15(20)10-12/h7,13,15,17,20H,1,5-6,8-11H2,2-4H3/t13-,15-,17-,19-/m0/s1.
What are the key properties of (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one?
(4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one has a molecular weight of 304.43 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one is sourced from PubChem (CID 162905450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).