(1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol

C10H18O2 — CID 163105262

IUPAC(1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol
SMILESCC1=C(C)C(C)(C)C[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O2/c1-6-7(2)10(3,4)5-8(11)9(6)12/h8-9,11-12H,5H2,1-4H3/t8-,9-/m0/s1
InChIKeyNRHCOYJWLCLYSP-IUCAKERBSA-N
MW170.25 g/mol
LogP1.47
Rot. Bonds

About (1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol

(1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol (PubChem CID 163105262) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol
PubChem CID163105262
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol
SMILESCC1=C(C)C(C)(C)C[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O2/c1-6-7(2)10(3,4)5-8(11)9(6)12/h8-9,11-12H,5H2,1-4H3/t8-,9-/m0/s1
InChIKeyNRHCOYJWLCLYSP-IUCAKERBSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6,6-Trimethylcyclohexene-1-methanol
CID 111664
(1S,2R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 10889671
(1S)-4-[(3S)-3-hydroxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol
CID 71746621
(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
(1r,2s)-3-p-Menthen-1,2-diol
CID 14262891
(1r,2r)-p-Menth-3-en-1,2-diol
CID 71423340
2,6,6-Trimethyl-1-(1-hydroxy-3-butenyl)-1-cyclohexene
CID 12420321
1,2-Dihydroxybisabola-3,10-Diene
CID 52951624
(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 101117796
(1S,2R)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 156011722
(1S,2S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 156013024
(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 11298813

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol?
The IUPAC name of (1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol (CID 163105262) is (1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol?
The canonical SMILES for (1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol is CC1=C(C)C(C)(C)C[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol?
The InChIKey is NRHCOYJWLCLYSP-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-7(2)10(3,4)5-8(11)9(6)12/h8-9,11-12H,5H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of (1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol?
(1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol has a molecular weight of 170.25 g/mol, XLogP of 1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3,4,5,5-tetramethylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 163105262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).