(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol

C11H20O3 — CID 3035517

IUPAC(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
SMILESCC(C)(O)[C@@H]1CC=C(CCO)[C@@H](O)C1
InChIInChI=1S/C11H20O3/c1-11(2,14)9-4-3-8(5-6-12)10(13)7-9/h3,9-10,12-14H,4-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyVSDYCFMYAPMHAC-ZJUUUORDSA-N
MW200.28 g/mol
LogP0.84
Rot. Bonds3

About (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol

(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol (PubChem CID 3035517) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
PubChem CID3035517
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
SMILESCC(C)(O)[C@@H]1CC=C(CCO)[C@@H](O)C1
InChIInChI=1S/C11H20O3/c1-11(2,14)9-4-3-8(5-6-12)10(13)7-9/h3,9-10,12-14H,4-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyVSDYCFMYAPMHAC-ZJUUUORDSA-N
XLogP0.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sobrerol
CID 91463
p-Menth-1-en-3-ol
CID 10282
3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-ol
CID 527822
cis-Piperitol
CID 85567
(1S,6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ol
CID 12314336
trans-Sobrerol
CID 854498
2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6R)-rel-
CID 85568
(-)-trans-Isopiperitenol
CID 439410
2-Cyclohexen-1-ol, 2,6-dimethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 90092947
4-(2-Hydroxy-2-propyl)cyclohexene-1-methanol
CID 110662
2,10-Bisaboladiene-1,4-diol
CID 131752167
(1S,3R,5Z,9R)-6-methyl-2-methylidene-9-prop-1-en-2-ylcyclodec-5-ene-1,3-diol
CID 102066424

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol?
The IUPAC name of (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol (CID 3035517) is (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol.
What is the SMILES notation for (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol?
The canonical SMILES for (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol is CC(C)(O)[C@@H]1CC=C(CCO)[C@@H](O)C1.
What is the InChIKey of (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol?
The InChIKey is VSDYCFMYAPMHAC-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H20O3/c1-11(2,14)9-4-3-8(5-6-12)10(13)7-9/h3,9-10,12-14H,4-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol?
(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol has a molecular weight of 200.28 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol is sourced from PubChem (CID 3035517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).