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

C20H34O3 — CID 15674654

IUPAC(1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-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(CO)=C/CC1
InChIInChI=1S/C20H34O3/c1-15(2)18-9-8-17(14-21)7-5-6-16(3)12-19(22)13-20(4,23)11-10-18/h7,10-12,15,18-19,21-23H,5-6,8-9,13-14H2,1-4H3/b11-10+,16-12-,17-7-/t18-,19+,20+/m1/s1
InChIKeyDRFIFRGBTCQTOB-HPNYJNDJSA-N
MW322.49 g/mol
LogP3.76
Rot. Bonds2

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

(1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol (PubChem CID 15674654) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
PubChem CID15674654
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-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(CO)=C/CC1
InChIInChI=1S/C20H34O3/c1-15(2)18-9-8-17(14-21)7-5-6-16(3)12-19(22)13-20(4,23)11-10-18/h7,10-12,15,18-19,21-23H,5-6,8-9,13-14H2,1-4H3/b11-10+,16-12-,17-7-/t18-,19+,20+/m1/s1
InChIKeyDRFIFRGBTCQTOB-HPNYJNDJSA-N
XLogP3.76
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
The IUPAC name of (1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol (CID 15674654) is (1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol.
What is the SMILES notation for (1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
The canonical SMILES for (1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-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(CO)=C/CC1.
What is the InChIKey of (1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
The InChIKey is DRFIFRGBTCQTOB-HPNYJNDJSA-N. The full InChI is InChI=1S/C20H34O3/c1-15(2)18-9-8-17(14-21)7-5-6-16(3)12-19(22)13-20(4,23)11-10-18/h7,10-12,15,18-19,21-23H,5-6,8-9,13-14H2,1-4H3/b11-10+,16-12-,17-7-/t18-,19+,20+/m1/s1.
What are the key properties of (1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol?
(1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol has a molecular weight of 322.49 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4E,8Z,12S,13E)-9-(hydroxymethyl)-1,5-dimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol is sourced from PubChem (CID 15674654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).