(1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one

C10H14O2 — CID 14335251

IUPAC(1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one
SMILESC=C1[C@H]2C(=O)[C@@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C10H14O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6-8,11H,1,4H2,2-3H3/t6-,7-,8+/m1/s1
InChIKeyQUTUSZBTKJKDDB-PRJMDXOYSA-N
MW166.22 g/mol
LogP1.15
Rot. Bonds

About (1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one

(1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one (PubChem CID 14335251) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one.

Molecular Properties

Compound Name(1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one
PubChem CID14335251
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one
SMILESC=C1[C@H]2C(=O)[C@@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C10H14O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6-8,11H,1,4H2,2-3H3/t6-,7-,8+/m1/s1
InChIKeyQUTUSZBTKJKDDB-PRJMDXOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one?
The IUPAC name of (1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one (CID 14335251) is (1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one.
What is the SMILES notation for (1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one?
The canonical SMILES for (1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one is C=C1[C@H]2C(=O)[C@@H](C[C@H]1O)C2(C)C.
What is the InChIKey of (1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one?
The InChIKey is QUTUSZBTKJKDDB-PRJMDXOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6-8,11H,1,4H2,2-3H3/t6-,7-,8+/m1/s1.
What are the key properties of (1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one?
(1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one has a molecular weight of 166.22 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one is sourced from PubChem (CID 14335251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).