4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one

C20H34O4 — CID 162867889

IUPAC4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
SMILESCC1CCC2OC(C(C)C)(C=CC(C)(O)CC(=O)C1)CCC2(C)O
InChIInChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,22)13-16(21)12-15(3)6-7-17(24-20)19(5,23)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3
InChIKeyDOZZYPQKQILXDE-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.40
Rot. Bonds1

About 4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one

4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one (PubChem CID 162867889) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one.

Molecular Properties

Compound Name4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
PubChem CID162867889
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
SMILESCC1CCC2OC(C(C)C)(C=CC(C)(O)CC(=O)C1)CCC2(C)O
InChIInChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,22)13-16(21)12-15(3)6-7-17(24-20)19(5,23)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3
InChIKeyDOZZYPQKQILXDE-UHFFFAOYSA-N
XLogP3.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-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

(1S,2E,4S,7E,11S,12S)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163108720
[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate
CID 163115417
(1R,2S,5R,9R,10E,12R)-9-hydroxy-5,9-dimethyl-12-propan-2-yl-13,17-dioxatricyclo[10.2.2.12,5]heptadec-10-ene-6,14-dione
CID 163133590
(1R,4S,8Z,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
CID 162969456
cis-(2S,5R)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one
CID 102456019
trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one
CID 101268125
(1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione
CID 177497028
(1S,2S,5Z,9S,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,10-diene-2,9-diol
CID 53495364
(1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
CID 53253487
4,5-dimethyl-4-propan-2-ylpyrrolidin-2-one
CID 66108263
(1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione
CID 163113706
(3aR,5R,6aR)-5-hydroxy-6,6-dimethyl-5-propan-2-yl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one
CID 132550320

Frequently Asked Questions

What is the IUPAC name of 4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one?
The IUPAC name of 4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one (CID 162867889) is 4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one.
What is the SMILES notation for 4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one?
The canonical SMILES for 4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one is CC1CCC2OC(C(C)C)(C=CC(C)(O)CC(=O)C1)CCC2(C)O.
What is the InChIKey of 4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one?
The InChIKey is DOZZYPQKQILXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,22)13-16(21)12-15(3)6-7-17(24-20)19(5,23)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3.
What are the key properties of 4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one?
4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one has a molecular weight of 338.49 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one is sourced from PubChem (CID 162867889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).