(1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol

C10H20O2 — CID 10773537

IUPAC(1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol
SMILESCC(C)[C@@H]1CC[C@](C)(O)C[C@H]1O
InChIInChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyIIZCEIWXLSJQFP-AEJSXWLSSA-N
MW172.27 g/mol
LogP1.55
Rot. Bonds1

About (1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol

(1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol (PubChem CID 10773537) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol
PubChem CID10773537
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol
SMILESCC(C)[C@@H]1CC[C@](C)(O)C[C@H]1O
InChIInChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyIIZCEIWXLSJQFP-AEJSXWLSSA-N
XLogP1.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol?
The IUPAC name of (1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol (CID 10773537) is (1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol.
What is the SMILES notation for (1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol?
The canonical SMILES for (1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol is CC(C)[C@@H]1CC[C@](C)(O)C[C@H]1O.
What is the InChIKey of (1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol?
The InChIKey is IIZCEIWXLSJQFP-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of (1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol?
(1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol has a molecular weight of 172.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-1-methyl-4-propan-2-ylcyclohexane-1,3-diol is sourced from PubChem (CID 10773537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).