(1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol

C15H26O2 — CID 163074328

IUPAC(1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol
SMILESC=C[C@H](C)[C@H]1[C@H](CC(C)(C)O)CC(C)=C[C@H]1O
InChIInChI=1S/C15H26O2/c1-6-11(3)14-12(9-15(4,5)17)7-10(2)8-13(14)16/h6,8,11-14,16-17H,1,7,9H2,2-5H3/t11-,12-,13+,14-/m0/s1
InChIKeyALYKQEBAOLQDEG-FQUUOJAGSA-N
MW238.37 g/mol
LogP2.91
Rot. Bonds4

About (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol

(1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol (PubChem CID 163074328) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol
PubChem CID163074328
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol
SMILESC=C[C@H](C)[C@H]1[C@H](CC(C)(C)O)CC(C)=C[C@H]1O
InChIInChI=1S/C15H26O2/c1-6-11(3)14-12(9-15(4,5)17)7-10(2)8-13(14)16/h6,8,11-14,16-17H,1,7,9H2,2-5H3/t11-,12-,13+,14-/m0/s1
InChIKeyALYKQEBAOLQDEG-FQUUOJAGSA-N
XLogP2.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol with MolForge

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Related Compounds

Sobrerol
CID 91463
p-Menth-1-en-3-ol
CID 10282
2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, (1R,4R)-rel-
CID 122485
cis-Piperitol
CID 85567
2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, (1R,4S)-rel-
CID 122484
(1S,6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ol
CID 12314336
2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, cis-
CID 526657
cis-p-Menth-2-en-1-ol
CID 5319367
trans-Sobrerol
CID 854498
2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6R)-rel-
CID 85568
Cembra-2,7,11-triene-4,6-diol
CID 11109567
4-(2-Hydroxy-2-propyl)cyclohexene-1-methanol
CID 110662

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol?
The IUPAC name of (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol (CID 163074328) is (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol is C=C[C@H](C)[C@H]1[C@H](CC(C)(C)O)CC(C)=C[C@H]1O.
What is the InChIKey of (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol?
The InChIKey is ALYKQEBAOLQDEG-FQUUOJAGSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-11(3)14-12(9-15(4,5)17)7-10(2)8-13(14)16/h6,8,11-14,16-17H,1,7,9H2,2-5H3/t11-,12-,13+,14-/m0/s1.
What are the key properties of (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol?
(1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol has a molecular weight of 238.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 163074328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).