(1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol

C20H34O2 — CID 162897639

IUPAC(1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol
SMILESC/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)C[C@@H](O)/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-15(2)18-11-13-20(5,22)12-7-9-16(3)8-6-10-17(4)19(21)14-18/h9-11,13,15,18-19,21-22H,6-8,12,14H2,1-5H3/b13-11+,16-9-,17-10+/t18-,19+,20+/m0/s1
InChIKeyDFSPZTIKYKYOMU-ZXHXQZAJSA-N
MW306.49 g/mol
LogP4.78
Rot. Bonds1

About (1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol

(1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol (PubChem CID 162897639) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol.

Molecular Properties

Compound Name(1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol
PubChem CID162897639
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol
SMILESC/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)C[C@@H](O)/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-15(2)18-11-13-20(5,22)12-7-9-16(3)8-6-10-17(4)19(21)14-18/h9-11,13,15,18-19,21-22H,6-8,12,14H2,1-5H3/b13-11+,16-9-,17-10+/t18-,19+,20+/m0/s1
InChIKeyDFSPZTIKYKYOMU-ZXHXQZAJSA-N
XLogP4.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol?
The IUPAC name of (1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol (CID 162897639) is (1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol.
What is the SMILES notation for (1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol?
The canonical SMILES for (1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol is C/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)C[C@@H](O)/C(C)=C/CC1.
What is the InChIKey of (1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol?
The InChIKey is DFSPZTIKYKYOMU-ZXHXQZAJSA-N. The full InChI is InChI=1S/C20H34O2/c1-15(2)18-11-13-20(5,22)12-7-9-16(3)8-6-10-17(4)19(21)14-18/h9-11,13,15,18-19,21-22H,6-8,12,14H2,1-5H3/b13-11+,16-9-,17-10+/t18-,19+,20+/m0/s1.
What are the key properties of (1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol?
(1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol has a molecular weight of 306.49 g/mol, XLogP of 4.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4S,6R,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-triene-1,6-diol is sourced from PubChem (CID 162897639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).