trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol

C11H22O2 — CID 14359263

IUPACtrans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol
SMILESCC1(C)CC[C@@H](CO)[C@](C)(O)CC1
InChIInChI=1S/C11H22O2/c1-10(2)5-4-9(8-12)11(3,13)7-6-10/h9,12-13H,4-8H2,1-3H3/t9-,11+/m0/s1
InChIKeyAEFSJHSTUMXVIV-GXSJLCMTSA-N
MW186.29 g/mol
LogP1.95
Rot. Bonds1

About trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol

trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol (PubChem CID 14359263) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol
PubChem CID14359263
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Nametrans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol
SMILESCC1(C)CC[C@@H](CO)[C@](C)(O)CC1
InChIInChI=1S/C11H22O2/c1-10(2)5-4-9(8-12)11(3,13)7-6-10/h9,12-13H,4-8H2,1-3H3/t9-,11+/m0/s1
InChIKeyAEFSJHSTUMXVIV-GXSJLCMTSA-N
XLogP1.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(hydroxymethyl)-1,5,5-trimethylcyclohexan-1-ol
CID 130122085
[(1S)-2,2-dimethylcyclobutyl]methanol
CID 129404662
[(1S,2R)-2-amino-2-methylcyclobutyl]methanol
CID 55284494
[(1S)-3,3-dimethylcyclopentyl]methanol
CID 159914707
(1S,2S,4R)-2-(hydroxymethyl)-1,4-dimethylcyclopentan-1-ol
CID 58944578
trans-(1S,2R)-1-methyl-2-(3-methylbut-3-enyl)cyclohexan-1-ol
CID 178196709
[(1R,2R,3S)-2-(bromomethyl)-3-(hydroxymethyl)-2,3-dimethylcyclopentyl]methanol
CID 7109758
[2-(bromomethyl)-3-(hydroxymethyl)-2,3-dimethylcyclopentyl]methanol
CID 4633187
4,4-dimethylcyclohexane-1,1-diol
CID 139914363
(1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol
CID 127039859
1-benzyl-2-[(dimethylamino)methyl]-5,5-dimethylcyclohexan-1-ol
CID 13247476
(1R,5R,7S)-7-(hydroxymethyl)-5-methylbicyclo[3.2.0]heptan-1-ol
CID 130762528

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol?
The IUPAC name of trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol (CID 14359263) is trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol.
What is the SMILES notation for trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol?
The canonical SMILES for trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol is CC1(C)CC[C@@H](CO)[C@](C)(O)CC1.
What is the InChIKey of trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol?
The InChIKey is AEFSJHSTUMXVIV-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H22O2/c1-10(2)5-4-9(8-12)11(3,13)7-6-10/h9,12-13H,4-8H2,1-3H3/t9-,11+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol?
trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol has a molecular weight of 186.29 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(hydroxymethyl)-1,5,5-trimethylcycloheptan-1-ol is sourced from PubChem (CID 14359263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).