(1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol

C20H34O2 — CID 6440192

IUPAC(1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
SMILESC/C1=C/[C@H](O)C[C@@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C\CC1
InChIInChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7-,17-13-/t18-,19+,20+/m1/s1
InChIKeyRIVKDDXPCFBMOV-PCFHHCMKSA-N
MW306.49 g/mol
LogP4.78
Rot. Bonds1

About (1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol

(1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol (PubChem CID 6440192) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
PubChem CID6440192
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
SMILESC/C1=C/[C@H](O)C[C@@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C\CC1
InChIInChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7-,17-13-/t18-,19+,20+/m1/s1
InChIKeyRIVKDDXPCFBMOV-PCFHHCMKSA-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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Related Compounds

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CID 162922332
(1R,3R,4E,8S,12S,13E)-1,5-dimethyl-9-methylidene-12-propan-2-ylcyclotetradeca-4,13-diene-1,3,8-triol
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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
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CID 162957245
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
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1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445
(1R,7E,11E)-1,11-dimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
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(1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol
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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
The IUPAC name of (1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol (CID 6440192) is (1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol.
What is the SMILES notation for (1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
The canonical SMILES for (1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol is C/C1=C/[C@H](O)C[C@@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C\CC1.
What is the InChIKey of (1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
The InChIKey is RIVKDDXPCFBMOV-PCFHHCMKSA-N. The full InChI is InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7-,17-13-/t18-,19+,20+/m1/s1.
What are the key properties of (1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
(1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-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,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol is sourced from PubChem (CID 6440192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).