(1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one

C15H16O3 — CID 71764449

IUPAC(1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(CO)=C3C[C@@H]12
InChIInChI=1S/C15H16O3/c1-7-8-3-12(8)15(2)5-13-9(4-11(7)15)10(6-16)14(17)18-13/h5,8,11-12,16H,1,3-4,6H2,2H3/t8-,11+,12-,15-/m1/s1
InChIKeyJIAZAZPRSFTUJT-ZBTLEPIDSA-N
MW244.29 g/mol
LogP1.95
Rot. Bonds1

About (1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one

(1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one (PubChem CID 71764449) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one.

Molecular Properties

Compound Name(1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
PubChem CID71764449
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(CO)=C3C[C@@H]12
InChIInChI=1S/C15H16O3/c1-7-8-3-12(8)15(2)5-13-9(4-11(7)15)10(6-16)14(17)18-13/h5,8,11-12,16H,1,3-4,6H2,2H3/t8-,11+,12-,15-/m1/s1
InChIKeyJIAZAZPRSFTUJT-ZBTLEPIDSA-N
XLogP1.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Chlojaponilactone B
CID 72715021
Shizukanolide H
CID 91885103
Chloranthalactone A
CID 333361
Chloranthalactone C
CID 14239912
[(1S,9S,10R,12S)-9-methyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-4-yl]methyl acetate
CID 118707474
13-Hydroxy-3,8,7(11)-eudesmatrien-12,8-olide
CID 139589461
Dehydroshizukanolide
CID 563287
(4R,4aS,8aS)-4-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 86279670
(1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
CID 118707475
(1R,2S,9R,10S,12R)-2-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
CID 122182497
(1R,9R,10R,12S)-1-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
CID 134154400
(1S,9S,10R,12S,13S)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
CID 137648719

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one?
The IUPAC name of (1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one (CID 71764449) is (1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one.
What is the SMILES notation for (1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one?
The canonical SMILES for (1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one is C=C1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(CO)=C3C[C@@H]12.
What is the InChIKey of (1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one?
The InChIKey is JIAZAZPRSFTUJT-ZBTLEPIDSA-N. The full InChI is InChI=1S/C15H16O3/c1-7-8-3-12(8)15(2)5-13-9(4-11(7)15)10(6-16)14(17)18-13/h5,8,11-12,16H,1,3-4,6H2,2H3/t8-,11+,12-,15-/m1/s1.
What are the key properties of (1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one?
(1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one has a molecular weight of 244.29 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one is sourced from PubChem (CID 71764449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).