1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol

C20H34O4 — CID 163116862

IUPAC1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
SMILESCC1=CCCC(C)(O)C=CC2(C(C)(C)O)CCC(C)(O)C(CC1)O2
InChIInChI=1S/C20H34O4/c1-15-7-6-10-18(4,22)11-13-20(17(2,3)21)14-12-19(5,23)16(24-20)9-8-15/h7,11,13,16,21-23H,6,8-10,12,14H2,1-5H3
InChIKeyACQYMUFRZPTKJC-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.25
Rot. Bonds1

About 1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol

1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol (PubChem CID 163116862) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol.

Molecular Properties

Compound Name1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
PubChem CID163116862
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
SMILESCC1=CCCC(C)(O)C=CC2(C(C)(C)O)CCC(C)(O)C(CC1)O2
InChIInChI=1S/C20H34O4/c1-15-7-6-10-18(4,22)11-13-20(17(2,3)21)14-12-19(5,23)16(24-20)9-8-15/h7,11,13,16,21-23H,6,8-10,12,14H2,1-5H3
InChIKeyACQYMUFRZPTKJC-UHFFFAOYSA-N
XLogP3.25
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
[9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate
CID 163125476
(1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol
CID 163112532
(1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol
CID 162941479
2-[(4E,10Z)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl]propan-2-ol
CID 177464486
2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl)propan-2-ol
CID 71438233
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 11148775
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445
1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 520190

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol?
The IUPAC name of 1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol (CID 163116862) is 1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol.
What is the SMILES notation for 1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol?
The canonical SMILES for 1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol is CC1=CCCC(C)(O)C=CC2(C(C)(C)O)CCC(C)(O)C(CC1)O2.
What is the InChIKey of 1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol?
The InChIKey is ACQYMUFRZPTKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-15-7-6-10-18(4,22)11-13-20(17(2,3)21)14-12-19(5,23)16(24-20)9-8-15/h7,11,13,16,21-23H,6,8-10,12,14H2,1-5H3.
What are the key properties of 1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol?
1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol has a molecular weight of 338.49 g/mol, XLogP of 3.25, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol is sourced from PubChem (CID 163116862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).