(1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol

C20H34O3 — CID 162941479

IUPAC(1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol
SMILESC/C1=C/CC/C(C)=C/CC[C@](C)(O)/C=C/[C@](O)(C(C)(C)O)CC1
InChIInChI=1S/C20H34O3/c1-16-8-6-9-17(2)11-13-20(23,18(3,4)21)15-14-19(5,22)12-7-10-16/h9-10,14-15,21-23H,6-8,11-13H2,1-5H3/b15-14+,16-10+,17-9-/t19-,20-/m0/s1
InChIKeyDDUWQTPSMMTVDA-JCRSELNUSA-N
MW322.49 g/mol
LogP4.04
Rot. Bonds1

About (1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol

(1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol (PubChem CID 162941479) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol.

Molecular Properties

Compound Name(1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol
PubChem CID162941479
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol
SMILESC/C1=C/CC/C(C)=C/CC[C@](C)(O)/C=C/[C@](O)(C(C)(C)O)CC1
InChIInChI=1S/C20H34O3/c1-16-8-6-9-17(2)11-13-20(23,18(3,4)21)15-14-19(5,22)12-7-10-16/h9-10,14-15,21-23H,6-8,11-13H2,1-5H3/b15-14+,16-10+,17-9-/t19-,20-/m0/s1
InChIKeyDDUWQTPSMMTVDA-JCRSELNUSA-N
XLogP4.04
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol 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,4Z,7E,11E)-1-(2-hydroxypropan-2-yl)-4,8,12-trimethylcyclotetradeca-2,4,7,11-tetraen-1-ol
CID 171121377
1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163116862
(7Z,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 161449094
1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 520190
(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
[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
13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol
CID 73190632
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 11148775
(1R,7E,11E)-1,11-dimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 177482395

Frequently Asked Questions

What is the IUPAC name of (1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol?
The IUPAC name of (1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol (CID 162941479) is (1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol.
What is the SMILES notation for (1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol?
The canonical SMILES for (1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol is C/C1=C/CC/C(C)=C/CC[C@](C)(O)/C=C/[C@](O)(C(C)(C)O)CC1.
What is the InChIKey of (1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol?
The InChIKey is DDUWQTPSMMTVDA-JCRSELNUSA-N. The full InChI is InChI=1S/C20H34O3/c1-16-8-6-9-17(2)11-13-20(23,18(3,4)21)15-14-19(5,22)12-7-10-16/h9-10,14-15,21-23H,6-8,11-13H2,1-5H3/b15-14+,16-10+,17-9-/t19-,20-/m0/s1.
What are the key properties of (1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol?
(1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol has a molecular weight of 322.49 g/mol, XLogP of 4.04, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol is sourced from PubChem (CID 162941479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).