[(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone

C17H28O3 — CID 10636493

IUPAC[(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
SMILESCCCC[C@@H]1O[C@@H]1C(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C17H28O3/c1-5-6-7-12-13(20-12)14(18)17(19)10-11-8-9-16(17,4)15(11,2)3/h11-13,19H,5-10H2,1-4H3/t11-,12+,13+,16-,17+/m1/s1
InChIKeyDPLADCDQVSRDNE-HVCLXXKLSA-N
MW280.41 g/mol
LogP3.09
Rot. Bonds5

About [(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone

[(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone (PubChem CID 10636493) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone.

Molecular Properties

Compound Name[(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
PubChem CID10636493
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
SMILESCCCC[C@@H]1O[C@@H]1C(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C17H28O3/c1-5-6-7-12-13(20-12)14(18)17(19)10-11-8-9-16(17,4)15(11,2)3/h11-13,19H,5-10H2,1-4H3/t11-,12+,13+,16-,17+/m1/s1
InChIKeyDPLADCDQVSRDNE-HVCLXXKLSA-N
XLogP3.09
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 25136841
(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
(1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol
CID 174767686
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone
CID 101198513
[(1S,6S)-6-tert-butyl-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 45139263
(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one
CID 45139470
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 101198515
2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 18778152
2-[(1S,2R,4S)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 40630705
[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 141078512
1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
CID 101212240

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone?
The IUPAC name of [(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone (CID 10636493) is [(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone.
What is the SMILES notation for [(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone?
The canonical SMILES for [(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone is CCCC[C@@H]1O[C@@H]1C(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of [(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone?
The InChIKey is DPLADCDQVSRDNE-HVCLXXKLSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-6-7-12-13(20-12)14(18)17(19)10-11-8-9-16(17,4)15(11,2)3/h11-13,19H,5-10H2,1-4H3/t11-,12+,13+,16-,17+/m1/s1.
What are the key properties of [(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone?
[(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone has a molecular weight of 280.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone is sourced from PubChem (CID 10636493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).