1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one

C19H28O4 — CID 73194158

IUPAC1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one
SMILESCC(C)=CC1CC(C)C2CCC(C)C3=C2C(O)(OC3=O)C1(C)O
InChIInChI=1S/C19H28O4/c1-10(2)8-13-9-12(4)14-7-6-11(3)15-16(14)19(22,18(13,5)21)23-17(15)20/h8,11-14,21-22H,6-7,9H2,1-5H3
InChIKeyMPBLUBDRLXELAD-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.95
Rot. Bonds1

About 1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one

1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one (PubChem CID 73194158) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one.

Molecular Properties

Compound Name1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one
PubChem CID73194158
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one
SMILESCC(C)=CC1CC(C)C2CCC(C)C3=C2C(O)(OC3=O)C1(C)O
InChIInChI=1S/C19H28O4/c1-10(2)8-13-9-12(4)14-7-6-11(3)15-16(14)19(22,18(13,5)21)23-17(15)20/h8,11-14,21-22H,6-7,9H2,1-5H3
InChIKeyMPBLUBDRLXELAD-UHFFFAOYSA-N
XLogP2.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-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,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one
CID 139262057
(4R,6S,6aR,9S)-6,9-dimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1,2-dione
CID 102182503
(6R)-3,3,6-trimethyl-5,6-dihydro-4H-cyclopenta[c]furan-1-one
CID 102305467
6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[e]naphthalene-7,10-dione
CID 76522596
(1S,3S,3aR,5R,7aR)-5-hydroxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-1,2,3,6,7,7a-hexahydroinden-4-one
CID 25215563
4,5-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one
CID 539051
methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate
CID 162934582
[(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate
CID 637046
(4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione
CID 85470647
1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane
CID 520632
trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one
CID 18609647
[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate
CID 10983529

Frequently Asked Questions

What is the IUPAC name of 1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one?
The IUPAC name of 1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one (CID 73194158) is 1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one.
What is the SMILES notation for 1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one?
The canonical SMILES for 1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one is CC(C)=CC1CC(C)C2CCC(C)C3=C2C(O)(OC3=O)C1(C)O.
What is the InChIKey of 1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one?
The InChIKey is MPBLUBDRLXELAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-10(2)8-13-9-12(4)14-7-6-11(3)15-16(14)19(22,18(13,5)21)23-17(15)20/h8,11-14,21-22H,6-7,9H2,1-5H3.
What are the key properties of 1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one?
1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one has a molecular weight of 320.43 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one is sourced from PubChem (CID 73194158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).