(1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol

C20H34O3 — CID 14756640

IUPAC(1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol
SMILESC=C1CC[C@@H](C(C)C)/C=C/[C@](C)(O)C/C=C/[C@@](C)(O)CC[C@@H]1O
InChIInChI=1S/C20H34O3/c1-15(2)17-8-7-16(3)18(21)10-14-20(5,23)12-6-11-19(4,22)13-9-17/h6,9,12-13,15,17-18,21-23H,3,7-8,10-11,14H2,1-2,4-5H3/b12-6+,13-9+/t17-,18+,19-,20-/m1/s1
InChIKeyRRETUGRLLIPRCF-JZOIXNATSA-N
MW322.49 g/mol
LogP3.75
Rot. Bonds1

About (1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol

(1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol (PubChem CID 14756640) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol.

Molecular Properties

Compound Name(1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol
PubChem CID14756640
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol
SMILESC=C1CC[C@@H](C(C)C)/C=C/[C@](C)(O)C/C=C/[C@@](C)(O)CC[C@@H]1O
InChIInChI=1S/C20H34O3/c1-15(2)17-8-7-16(3)18(21)10-14-20(5,23)12-6-11-19(4,22)13-9-17/h6,9,12-13,15,17-18,21-23H,3,7-8,10-11,14H2,1-2,4-5H3/b12-6+,13-9+/t17-,18+,19-,20-/m1/s1
InChIKeyRRETUGRLLIPRCF-JZOIXNATSA-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 (1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol?
The IUPAC name of (1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol (CID 14756640) is (1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol.
What is the SMILES notation for (1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol?
The canonical SMILES for (1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol is C=C1CC[C@@H](C(C)C)/C=C/[C@](C)(O)C/C=C/[C@@](C)(O)CC[C@@H]1O.
What is the InChIKey of (1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol?
The InChIKey is RRETUGRLLIPRCF-JZOIXNATSA-N. The full InChI is InChI=1S/C20H34O3/c1-15(2)17-8-7-16(3)18(21)10-14-20(5,23)12-6-11-19(4,22)13-9-17/h6,9,12-13,15,17-18,21-23H,3,7-8,10-11,14H2,1-2,4-5H3/b12-6+,13-9+/t17-,18+,19-,20-/m1/s1.
What are the key properties of (1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol?
(1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-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 (1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol is sourced from PubChem (CID 14756640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).