(1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol

C21H36O2 — CID 15812567

IUPAC(1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol
SMILESCO[C@@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C/[C@H](O)C/C(C)=C\CC1
InChIInChI=1S/C21H36O2/c1-16(2)19-10-9-18(4)15-20(22)14-17(3)8-7-12-21(5,23-6)13-11-19/h8,11,13,15-16,19-20,22H,7,9-10,12,14H2,1-6H3/b13-11+,17-8-,18-15+/t19-,20-,21-/m1/s1
InChIKeyCEJQKDHTBVMMFK-RBLHDQTJSA-N
MW320.52 g/mol
LogP5.44
Rot. Bonds2

About (1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol

(1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol (PubChem CID 15812567) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol.

Molecular Properties

Compound Name(1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol
PubChem CID15812567
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol
SMILESCO[C@@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C/[C@H](O)C/C(C)=C\CC1
InChIInChI=1S/C21H36O2/c1-16(2)19-10-9-18(4)15-20(22)14-17(3)8-7-12-21(5,23-6)13-11-19/h8,11,13,15-16,19-20,22H,7,9-10,12,14H2,1-6H3/b13-11+,17-8-,18-15+/t19-,20-,21-/m1/s1
InChIKeyCEJQKDHTBVMMFK-RBLHDQTJSA-N
XLogP5.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
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,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol?
The IUPAC name of (1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol (CID 15812567) is (1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol.
What is the SMILES notation for (1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol?
The canonical SMILES for (1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol is CO[C@@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C/[C@H](O)C/C(C)=C\CC1.
What is the InChIKey of (1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol?
The InChIKey is CEJQKDHTBVMMFK-RBLHDQTJSA-N. The full InChI is InChI=1S/C21H36O2/c1-16(2)19-10-9-18(4)15-20(22)14-17(3)8-7-12-21(5,23-6)13-11-19/h8,11,13,15-16,19-20,22H,7,9-10,12,14H2,1-6H3/b13-11+,17-8-,18-15+/t19-,20-,21-/m1/s1.
What are the key properties of (1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol?
(1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol has a molecular weight of 320.52 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol is sourced from PubChem (CID 15812567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).