(1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol

C20H34O3 — CID 162922332

IUPAC(1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol
SMILESC/C1=C/[C@H](O)C/C(C)=C/[C@H](O)C[C@@](C)(O)/C=C/[C@H](C(C)C)CC1
InChIInChI=1S/C20H34O3/c1-14(2)17-7-6-15(3)10-18(21)11-16(4)12-19(22)13-20(5,23)9-8-17/h8-10,12,14,17-19,21-23H,6-7,11,13H2,1-5H3/b9-8+,15-10-,16-12+/t17-,18+,19+,20+/m1/s1
InChIKeyZRUCLTHCKNSADG-HGRFLVSPSA-N
MW322.49 g/mol
LogP3.75
Rot. Bonds1

About (1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol

(1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol (PubChem CID 162922332) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol.

Molecular Properties

Compound Name(1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol
PubChem CID162922332
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol
SMILESC/C1=C/[C@H](O)C/C(C)=C/[C@H](O)C[C@@](C)(O)/C=C/[C@H](C(C)C)CC1
InChIInChI=1S/C20H34O3/c1-14(2)17-7-6-15(3)10-18(21)11-16(4)12-19(22)13-20(5,23)9-8-17/h8-10,12,14,17-19,21-23H,6-7,11,13H2,1-5H3/b9-8+,15-10-,16-12+/t17-,18+,19+,20+/m1/s1
InChIKeyZRUCLTHCKNSADG-HGRFLVSPSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol?
The IUPAC name of (1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol (CID 162922332) is (1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol.
What is the SMILES notation for (1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol?
The canonical SMILES for (1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol is C/C1=C/[C@H](O)C/C(C)=C/[C@H](O)C[C@@](C)(O)/C=C/[C@H](C(C)C)CC1.
What is the InChIKey of (1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol?
The InChIKey is ZRUCLTHCKNSADG-HGRFLVSPSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(2)17-7-6-15(3)10-18(21)11-16(4)12-19(22)13-20(5,23)9-8-17/h8-10,12,14,17-19,21-23H,6-7,11,13H2,1-5H3/b9-8+,15-10-,16-12+/t17-,18+,19+,20+/m1/s1.
What are the key properties of (1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol?
(1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol has a molecular weight of 322.49 g/mol, XLogP of 3.75, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol is sourced from PubChem (CID 162922332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).