13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol

C20H32O3 — CID 73190632

IUPAC13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol
SMILESCC1=CCCC(C)(O)C2C=C(C(C)(C)O)C(CC(C)=CCC1)O2
InChIInChI=1S/C20H32O3/c1-14-8-6-9-15(2)12-17-16(19(3,4)21)13-18(23-17)20(5,22)11-7-10-14/h9-10,13,17-18,21-22H,6-8,11-12H2,1-5H3
InChIKeyYMMMNSPQHCJJNL-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.06
Rot. Bonds1

About 13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol

13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol (PubChem CID 73190632) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol.

Molecular Properties

Compound Name13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol
PubChem CID73190632
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol
SMILESCC1=CCCC(C)(O)C2C=C(C(C)(C)O)C(CC(C)=CCC1)O2
InChIInChI=1S/C20H32O3/c1-14-8-6-9-15(2)12-17-16(19(3,4)21)13-18(23-17)20(5,22)11-7-10-14/h9-10,13,17-18,21-22H,6-8,11-12H2,1-5H3
InChIKeyYMMMNSPQHCJJNL-UHFFFAOYSA-N
XLogP4.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol with MolForge

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Related Compounds

(1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol
CID 162941479
2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal
CID 162861138
1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163116862
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
(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
(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
1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 520190
(1S,2E,4Z,7E,11E)-1-(2-hydroxypropan-2-yl)-4,8,12-trimethylcyclotetradeca-2,4,7,11-tetraen-1-ol
CID 171121377
(7Z,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 161449094
(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 163472628
4,8,15,15-tetramethyl-12-methylidenebicyclo[9.3.1]pentadeca-3,7-dien-1-ol
CID 162893224

Frequently Asked Questions

What is the IUPAC name of 13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol?
The IUPAC name of 13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol (CID 73190632) is 13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol.
What is the SMILES notation for 13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol?
The canonical SMILES for 13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol is CC1=CCCC(C)(O)C2C=C(C(C)(C)O)C(CC(C)=CCC1)O2.
What is the InChIKey of 13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol?
The InChIKey is YMMMNSPQHCJJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-14-8-6-9-15(2)12-17-16(19(3,4)21)13-18(23-17)20(5,22)11-7-10-14/h9-10,13,17-18,21-22H,6-8,11-12H2,1-5H3.
What are the key properties of 13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol?
13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol has a molecular weight of 320.47 g/mol, XLogP of 4.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol is sourced from PubChem (CID 73190632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).