(1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol

C20H34O3 — CID 135379679

IUPAC(1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol
SMILESC/C1=C/CC/C(C)=C/C(O)C[C@H](C)/C=C/[C@@](O)(C(C)C)C[C@H]1O
InChIInChI=1S/C20H34O3/c1-14(2)20(23)10-9-16(4)12-18(21)11-15(3)7-6-8-17(5)19(22)13-20/h8-11,14,16,18-19,21-23H,6-7,12-13H2,1-5H3/b10-9+,15-11+,17-8-/t16-,18?,19-,20+/m1/s1
InChIKeyUKUYFOKANRWUKT-IMPTWOSBSA-N
MW322.49 g/mol
LogP3.75
Rot. Bonds1

About (1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol

(1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol (PubChem CID 135379679) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol.

Molecular Properties

Compound Name(1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol
PubChem CID135379679
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol
SMILESC/C1=C/CC/C(C)=C/C(O)C[C@H](C)/C=C/[C@@](O)(C(C)C)C[C@H]1O
InChIInChI=1S/C20H34O3/c1-14(2)20(23)10-9-16(4)12-18(21)11-15(3)7-6-8-17(5)19(22)13-20/h8-11,14,16,18-19,21-23H,6-7,12-13H2,1-5H3/b10-9+,15-11+,17-8-/t16-,18?,19-,20+/m1/s1
InChIKeyUKUYFOKANRWUKT-IMPTWOSBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol?
The IUPAC name of (1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol (CID 135379679) is (1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol.
What is the SMILES notation for (1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol?
The canonical SMILES for (1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol is C/C1=C/CC/C(C)=C/C(O)C[C@H](C)/C=C/[C@@](O)(C(C)C)C[C@H]1O.
What is the InChIKey of (1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol?
The InChIKey is UKUYFOKANRWUKT-IMPTWOSBSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(2)20(23)10-9-16(4)12-18(21)11-15(3)7-6-8-17(5)19(22)13-20/h8-11,14,16,18-19,21-23H,6-7,12-13H2,1-5H3/b10-9+,15-11+,17-8-/t16-,18?,19-,20+/m1/s1.
What are the key properties of (1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol?
(1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-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,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol is sourced from PubChem (CID 135379679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).