(1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol

C10H18O3 — CID 57404439

IUPAC(1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol
SMILESCC(C)(O)C1=C[C@@H](O)[C@@](C)(O)CC1
InChIInChI=1S/C10H18O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h6,8,11-13H,4-5H2,1-3H3/t8-,10+/m1/s1
InChIKeyCYSRURFSGZEJNU-SCZZXKLOSA-N
MW186.25 g/mol
LogP0.59
Rot. Bonds1

About (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol

(1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol (PubChem CID 57404439) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol
PubChem CID57404439
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol
SMILESCC(C)(O)C1=C[C@@H](O)[C@@](C)(O)CC1
InChIInChI=1S/C10H18O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h6,8,11-13H,4-5H2,1-3H3/t8-,10+/m1/s1
InChIKeyCYSRURFSGZEJNU-SCZZXKLOSA-N
XLogP0.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol with MolForge

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Related Compounds

4-(2-Hydroxy-2-propyl)cyclohexene-1-methanol
CID 110662
Glisoprenin D
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7-Methyl-3-methylideneoctane-1,2,6,7-tetrol
CID 15382184
toxin FS2
CID 13857023
Albrassitriol
CID 13890776
(1S,2R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 10889671
(-)-Oleuropeyl alcohol
CID 44566704
Glisoprenin F
CID 10580943
3,7,11,15,19,23,27,31,35-Nonamethyl-2,6,10,14,34-hexatriacontapentaene-1,19,23,27,31-pentol
CID 6438768
2-Methyl-5-(6-methylhept-5-en-2-yl)cyclohex-3-ene-1,2-diol
CID 14633005
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol
CID 131752035
(4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol
CID 155559985

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol?
The IUPAC name of (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol (CID 57404439) is (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol?
The canonical SMILES for (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol is CC(C)(O)C1=C[C@@H](O)[C@@](C)(O)CC1.
What is the InChIKey of (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol?
The InChIKey is CYSRURFSGZEJNU-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H18O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h6,8,11-13H,4-5H2,1-3H3/t8-,10+/m1/s1.
What are the key properties of (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol?
(1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol has a molecular weight of 186.25 g/mol, XLogP of 0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 57404439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).