(1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol

C10H16O2 — CID 130891301

IUPAC(1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol
SMILESCC1(C)[C@@H]2C(CO)=CC[C@H]1[C@@H]2O
InChIInChI=1S/C10H16O2/c1-10(2)7-4-3-6(5-11)8(10)9(7)12/h3,7-9,11-12H,4-5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyWGBYBEXDMHHOOW-YIZRAAEISA-N
MW168.24 g/mol
LogP0.94
Rot. Bonds1

About (1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol

(1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol (PubChem CID 130891301) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol.

Molecular Properties

Compound Name(1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol
PubChem CID130891301
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol
SMILESCC1(C)[C@@H]2C(CO)=CC[C@H]1[C@@H]2O
InChIInChI=1S/C10H16O2/c1-10(2)7-4-3-6(5-11)8(10)9(7)12/h3,7-9,11-12H,4-5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyWGBYBEXDMHHOOW-YIZRAAEISA-N
XLogP0.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.94
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

(+-)-Myrtenol
CID 10582
Nopol
CID 31408
Verbenol
CID 61126
Sobrerol
CID 91463
Verbenol, (S)-cis-
CID 87839
trans-Sobrerol
CID 854498
Verbenol, (S)-trans-
CID 88298
Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2S,5R)-rel-
CID 89664
beta-Betulenol
CID 5315299
Bicyclo[7.2.0]undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, (1R,3Z,5S,9S)-rel-
CID 12312991
Nopol, (+-)-
CID 1272250
4-(2-Hydroxy-2-propyl)cyclohexene-1-methanol
CID 110662

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol?
The IUPAC name of (1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol (CID 130891301) is (1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol.
What is the SMILES notation for (1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol?
The canonical SMILES for (1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol is CC1(C)[C@@H]2C(CO)=CC[C@H]1[C@@H]2O.
What is the InChIKey of (1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol?
The InChIKey is WGBYBEXDMHHOOW-YIZRAAEISA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)7-4-3-6(5-11)8(10)9(7)12/h3,7-9,11-12H,4-5H2,1-2H3/t7-,8+,9-/m0/s1.
What are the key properties of (1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol?
(1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol has a molecular weight of 168.24 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-2-(hydroxymethyl)-7,7-dimethylbicyclo[3.1.1]hept-2-en-6-ol is sourced from PubChem (CID 130891301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).