(1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol

C20H32O4 — CID 25156700

IUPAC(1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol
SMILESC=C(CO)[C@@H]1CC[C@@](C)(OO)/C=C/C/C(C)=C/CC/C(C)=C/[C@@H]1O
InChIInChI=1S/C20H32O4/c1-15-7-5-8-16(2)13-19(22)18(17(3)14-21)10-12-20(4,24-23)11-6-9-15/h6-7,11,13,18-19,21-23H,3,5,8-10,12,14H2,1-2,4H3/b11-6+,15-7+,16-13+/t18-,19-,20-/m0/s1
InChIKeyHGPWGHBBMMTDTA-WWWHTDTNSA-N
MW336.47 g/mol
LogP4.17
Rot. Bonds3

About (1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol

(1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol (PubChem CID 25156700) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol.

Molecular Properties

Compound Name(1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol
PubChem CID25156700
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol
SMILESC=C(CO)[C@@H]1CC[C@@](C)(OO)/C=C/C/C(C)=C/CC/C(C)=C/[C@@H]1O
InChIInChI=1S/C20H32O4/c1-15-7-5-8-16(2)13-19(22)18(17(3)14-21)10-12-20(4,24-23)11-6-9-15/h6-7,11,13,18-19,21-23H,3,5,8-10,12,14H2,1-2,4H3/b11-6+,15-7+,16-13+/t18-,19-,20-/m0/s1
InChIKeyHGPWGHBBMMTDTA-WWWHTDTNSA-N
XLogP4.17
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol?
The IUPAC name of (1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol (CID 25156700) is (1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol.
What is the SMILES notation for (1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol?
The canonical SMILES for (1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol is C=C(CO)[C@@H]1CC[C@@](C)(OO)/C=C/C/C(C)=C/CC/C(C)=C/[C@@H]1O.
What is the InChIKey of (1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol?
The InChIKey is HGPWGHBBMMTDTA-WWWHTDTNSA-N. The full InChI is InChI=1S/C20H32O4/c1-15-7-5-8-16(2)13-19(22)18(17(3)14-21)10-12-20(4,24-23)11-6-9-15/h6-7,11,13,18-19,21-23H,3,5,8-10,12,14H2,1-2,4H3/b11-6+,15-7+,16-13+/t18-,19-,20-/m0/s1.
What are the key properties of (1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol?
(1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol has a molecular weight of 336.47 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6E,9E,11R,14S)-11-hydroperoxy-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,9-trien-1-ol is sourced from PubChem (CID 25156700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).