(1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol

C17H26O3 — CID 139263467

IUPAC(1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol
SMILESCC(/C=C\[C@H]1C=CCC[C@@H]1O)=C\COC1CCCCO1
InChIInChI=1S/C17H26O3/c1-14(9-10-15-6-2-3-7-16(15)18)11-13-20-17-8-4-5-12-19-17/h2,6,9-11,15-18H,3-5,7-8,12-13H2,1H3/b10-9-,14-11+/t15-,16+,17?/m1/s1
InChIKeyXJNVRYSZJKUQRO-NBUKUUPQSA-N
MW278.39 g/mol
LogP3.36
Rot. Bonds5

About (1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol

(1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol (PubChem CID 139263467) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol
PubChem CID139263467
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol
SMILESCC(/C=C\[C@H]1C=CCC[C@@H]1O)=C\COC1CCCCO1
InChIInChI=1S/C17H26O3/c1-14(9-10-15-6-2-3-7-16(15)18)11-13-20-17-8-4-5-12-19-17/h2,6,9-11,15-18H,3-5,7-8,12-13H2,1H3/b10-9-,14-11+/t15-,16+,17?/m1/s1
InChIKeyXJNVRYSZJKUQRO-NBUKUUPQSA-N
XLogP3.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3S,6R)-3-methyl-6-[(2E)-penta-2,4-dien-2-yl]oxan-2-ol
CID 134950068
(4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,9,10,12-tetraen-6-ol
CID 134983468
(1S,4R)-4-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-2-en-1-ol
CID 139263466
(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol
CID 18434196
6,10-Dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-ol
CID 53747079
2,7,11-Trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol
CID 53861750
2,7,11-Trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol
CID 53902462
7,11-Dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol
CID 54376169
2,7-Dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol
CID 54403812
7,11-Dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-ol
CID 54454617
(7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-ol
CID 70161205
(6S,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-ol
CID 70161584

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol?
The IUPAC name of (1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol (CID 139263467) is (1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol.
What is the SMILES notation for (1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol?
The canonical SMILES for (1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol is CC(/C=C\[C@H]1C=CCC[C@@H]1O)=C\COC1CCCCO1.
What is the InChIKey of (1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol?
The InChIKey is XJNVRYSZJKUQRO-NBUKUUPQSA-N. The full InChI is InChI=1S/C17H26O3/c1-14(9-10-15-6-2-3-7-16(15)18)11-13-20-17-8-4-5-12-19-17/h2,6,9-11,15-18H,3-5,7-8,12-13H2,1H3/b10-9-,14-11+/t15-,16+,17?/m1/s1.
What are the key properties of (1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol?
(1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol has a molecular weight of 278.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[(1Z,3E)-3-methyl-5-(oxan-2-yloxy)penta-1,3-dienyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 139263467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).