(1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one

C20H28O4 — CID 162965524

IUPAC(1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/CC[C@](C)(O)/C=C/C[C@]3(C)O[C@H]3C[C@H]12
InChIInChI=1S/C20H28O4/c1-13-7-5-8-19(3,22)9-6-10-20(4)17(24-20)12-15-14(2)18(21)23-16(15)11-13/h6-7,9,15-17,22H,2,5,8,10-12H2,1,3-4H3/b9-6+,13-7+/t15-,16+,17+,19+,20+/m1/s1
InChIKeyQMKCRYHPZVAORM-HFLOUUOJSA-N
MW332.44 g/mol
LogP3.46
Rot. Bonds

About (1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one

(1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one (PubChem CID 162965524) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one.

Molecular Properties

Compound Name(1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one
PubChem CID162965524
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/CC[C@](C)(O)/C=C/C[C@]3(C)O[C@H]3C[C@H]12
InChIInChI=1S/C20H28O4/c1-13-7-5-8-19(3,22)9-6-10-20(4)17(24-20)12-15-14(2)18(21)23-16(15)11-13/h6-7,9,15-17,22H,2,5,8,10-12H2,1,3-4H3/b9-6+,13-7+/t15-,16+,17+,19+,20+/m1/s1
InChIKeyQMKCRYHPZVAORM-HFLOUUOJSA-N
XLogP3.46
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-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

[(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate
CID 162944359
(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one
CID 162888140
(5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl) acetate
CID 162885814
(1S,3R,5R,8E,12E,15R)-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162978416
4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-8-en-13-one
CID 123341921
5-hydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 76514578
[(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate
CID 162990331
(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one
CID 162994887
(1S,3S,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 23327293
[(1S,3S,5R,8E,11E,13R,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,11-dien-14-yl] acetate
CID 163112951
(1S,3R,5R,8E,13R,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-ene-14,17-dione
CID 101201145
(1R,3R,5S,7Z,9R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione
CID 177490666

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one?
The IUPAC name of (1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one (CID 162965524) is (1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one.
What is the SMILES notation for (1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one?
The canonical SMILES for (1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one is C=C1C(=O)O[C@H]2C/C(C)=C/CC[C@](C)(O)/C=C/C[C@]3(C)O[C@H]3C[C@H]12.
What is the InChIKey of (1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one?
The InChIKey is QMKCRYHPZVAORM-HFLOUUOJSA-N. The full InChI is InChI=1S/C20H28O4/c1-13-7-5-8-19(3,22)9-6-10-20(4)17(24-20)12-15-14(2)18(21)23-16(15)11-13/h6-7,9,15-17,22H,2,5,8,10-12H2,1,3-4H3/b9-6+,13-7+/t15-,16+,17+,19+,20+/m1/s1.
What are the key properties of (1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one?
(1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one has a molecular weight of 332.44 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one is sourced from PubChem (CID 162965524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).