(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol

C20H32O2 — CID 118736654

IUPAC(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol
SMILESC=C(C/C=C/C(C)(C)O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-12(7-6-10-19(3,4)22)14-11-16(21)20(5)15-9-8-13(2)17(15)18(14)20/h6,10,13-18,21-22H,1,7-9,11H2,2-5H3/b10-6+/t13-,14+,15+,16-,17-,18+,20+/m1/s1
InChIKeyUNFATVMRCUCOCE-ZNIAXHAMSA-N
MW304.47 g/mol
LogP3.94
Rot. Bonds4

About (1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol

(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol (PubChem CID 118736654) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol.

Molecular Properties

Compound Name(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol
PubChem CID118736654
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol
SMILESC=C(C/C=C/C(C)(C)O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-12(7-6-10-19(3,4)22)14-11-16(21)20(5)15-9-8-13(2)17(15)18(14)20/h6,10,13-18,21-22H,1,7-9,11H2,2-5H3/b10-6+/t13-,14+,15+,16-,17-,18+,20+/m1/s1
InChIKeyUNFATVMRCUCOCE-ZNIAXHAMSA-N
XLogP3.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol?
The IUPAC name of (1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol (CID 118736654) is (1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol.
What is the SMILES notation for (1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol?
The canonical SMILES for (1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol is C=C(C/C=C/C(C)(C)O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12.
What is the InChIKey of (1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol?
The InChIKey is UNFATVMRCUCOCE-ZNIAXHAMSA-N. The full InChI is InChI=1S/C20H32O2/c1-12(7-6-10-19(3,4)22)14-11-16(21)20(5)15-9-8-13(2)17(15)18(14)20/h6,10,13-18,21-22H,1,7-9,11H2,2-5H3/b10-6+/t13-,14+,15+,16-,17-,18+,20+/m1/s1.
What are the key properties of (1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol?
(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol has a molecular weight of 304.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol is sourced from PubChem (CID 118736654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).