(1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one

C11H16O3 — CID 98167982

IUPAC(1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1([C@@H]1CO1)C(=O)[C@@H]2O
InChIInChI=1S/C11H16O3/c1-10(2)6-3-4-11(10,7-5-14-7)9(13)8(6)12/h6-8,12H,3-5H2,1-2H3/t6-,7-,8+,11+/m0/s1
InChIKeyDVAYPMQEZWPCRW-LITAXDCLSA-N
MW196.25 g/mol
LogP0.75
Rot. Bonds1

About (1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one

(1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one (PubChem CID 98167982) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one
PubChem CID98167982
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1([C@@H]1CO1)C(=O)[C@@H]2O
InChIInChI=1S/C11H16O3/c1-10(2)6-3-4-11(10,7-5-14-7)9(13)8(6)12/h6-8,12H,3-5H2,1-2H3/t6-,7-,8+,11+/m0/s1
InChIKeyDVAYPMQEZWPCRW-LITAXDCLSA-N
XLogP0.75
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
3-hydroxy-7,7-dimethyl-1-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one
CID 174852568
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081
(2S,4R,5R)-2,4,5-trihydroxy-2-methyloxan-3-one
CID 102312082
(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
(1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 124528111
N-(1,3-dihydroxy-2-methylpropan-2-yl)-1-(3-hydroxy-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 161240613
6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one
CID 85299327
(1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one
CID 23240115

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one (CID 98167982) is (1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@@]1([C@@H]1CO1)C(=O)[C@@H]2O.
What is the InChIKey of (1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is DVAYPMQEZWPCRW-LITAXDCLSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)6-3-4-11(10,7-5-14-7)9(13)8(6)12/h6-8,12H,3-5H2,1-2H3/t6-,7-,8+,11+/m0/s1.
What are the key properties of (1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one?
(1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 196.25 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-3-hydroxy-7,7-dimethyl-1-[(2R)-oxiran-2-yl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98167982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).