(1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one

C10H16O2 — CID 10678694

IUPAC(1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)C[C@@H]2CO
InChIInChI=1S/C10H16O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h6-8,11H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
InChIKeyZRBRUAVSMJRQMW-PRJMDXOYSA-N
MW168.24 g/mol
LogP1.23
Rot. Bonds1

About (1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one

(1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one (PubChem CID 10678694) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
PubChem CID10678694
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)C[C@@H]2CO
InChIInChI=1S/C10H16O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h6-8,11H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
InChIKeyZRBRUAVSMJRQMW-PRJMDXOYSA-N
XLogP1.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one (CID 10678694) is (1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one is CC1(C)[C@@H]2C[C@H]1C(=O)C[C@@H]2CO.
What is the InChIKey of (1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The InChIKey is ZRBRUAVSMJRQMW-PRJMDXOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h6-8,11H,3-5H2,1-2H3/t6-,7-,8+/m1/s1.
What are the key properties of (1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
(1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 10678694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).