(1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C11H16O3 — CID 10012905

IUPAC(1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(/C=C\O)C(=O)[C@H]2O
InChIInChI=1S/C11H16O3/c1-10(2)7-3-4-11(10,5-6-12)9(14)8(7)13/h5-8,12-13H,3-4H2,1-2H3/b6-5-/t7-,8+,11-/m1/s1
InChIKeyNEXRVIXSIBLEOH-NLVHEHDVSA-N
MW196.25 g/mol
LogP1.42
Rot. Bonds1

About (1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 10012905) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID10012905
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(/C=C\O)C(=O)[C@H]2O
InChIInChI=1S/C11H16O3/c1-10(2)7-3-4-11(10,5-6-12)9(14)8(7)13/h5-8,12-13H,3-4H2,1-2H3/b6-5-/t7-,8+,11-/m1/s1
InChIKeyNEXRVIXSIBLEOH-NLVHEHDVSA-N
XLogP1.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 10012905) is (1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(/C=C\O)C(=O)[C@H]2O.
What is the InChIKey of (1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is NEXRVIXSIBLEOH-NLVHEHDVSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)7-3-4-11(10,5-6-12)9(14)8(7)13/h5-8,12-13H,3-4H2,1-2H3/b6-5-/t7-,8+,11-/m1/s1.
What are the key properties of (1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-3-hydroxy-1-[(Z)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 10012905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).