(1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol

C20H32O3 — CID 163107310

IUPAC(1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol
SMILESC=C(C)[C@H]1[C@H](O)/C=C(\C)[C@H](O)C/C=C(\C)CC/C=C(\C)C[C@H]1O
InChIInChI=1S/C20H32O3/c1-13(2)20-18(22)11-15(4)8-6-7-14(3)9-10-17(21)16(5)12-19(20)23/h8-9,12,17-23H,1,6-7,10-11H2,2-5H3/b14-9+,15-8+,16-12+/t17-,18-,19-,20-/m1/s1
InChIKeyAWTMFOKPJJWSFI-DUZMWZKDSA-N
MW320.47 g/mol
LogP3.67
Rot. Bonds1

About (1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol

(1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol (PubChem CID 163107310) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol.

Molecular Properties

Compound Name(1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol
PubChem CID163107310
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol
SMILESC=C(C)[C@H]1[C@H](O)/C=C(\C)[C@H](O)C/C=C(\C)CC/C=C(\C)C[C@H]1O
InChIInChI=1S/C20H32O3/c1-13(2)20-18(22)11-15(4)8-6-7-14(3)9-10-17(21)16(5)12-19(20)23/h8-9,12,17-23H,1,6-7,10-11H2,2-5H3/b14-9+,15-8+,16-12+/t17-,18-,19-,20-/m1/s1
InChIKeyAWTMFOKPJJWSFI-DUZMWZKDSA-N
XLogP3.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol?
The IUPAC name of (1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol (CID 163107310) is (1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol.
What is the SMILES notation for (1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol?
The canonical SMILES for (1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol is C=C(C)[C@H]1[C@H](O)/C=C(\C)[C@H](O)C/C=C(\C)CC/C=C(\C)C[C@H]1O.
What is the InChIKey of (1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol?
The InChIKey is AWTMFOKPJJWSFI-DUZMWZKDSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)20-18(22)11-15(4)8-6-7-14(3)9-10-17(21)16(5)12-19(20)23/h8-9,12,17-23H,1,6-7,10-11H2,2-5H3/b14-9+,15-8+,16-12+/t17-,18-,19-,20-/m1/s1.
What are the key properties of (1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol?
(1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol has a molecular weight of 320.47 g/mol, XLogP of 3.67, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4E,6R,8E,12E)-5,9,13-trimethyl-2-prop-1-en-2-ylcyclotetradeca-4,8,12-triene-1,3,6-triol is sourced from PubChem (CID 163107310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).