(2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one

C16H24O2 — CID 86344242

IUPAC(2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
SMILESC=C=C[C@@H](C)[C@@H](O)[C@@H]1C(=O)[C@H](C)CC2C1C2(C)C
InChIInChI=1S/C16H24O2/c1-6-7-9(2)14(17)12-13-11(16(13,4)5)8-10(3)15(12)18/h7,9-14,17H,1,8H2,2-5H3/t9-,10-,11?,12-,13?,14-/m1/s1
InChIKeyXTRWAFHCGAFSJP-KPXABLDESA-N
MW248.37 g/mol
LogP2.82
Rot. Bonds3

About (2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one

(2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one (PubChem CID 86344242) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name(2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
PubChem CID86344242
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
SMILESC=C=C[C@@H](C)[C@@H](O)[C@@H]1C(=O)[C@H](C)CC2C1C2(C)C
InChIInChI=1S/C16H24O2/c1-6-7-9(2)14(17)12-13-11(16(13,4)5)8-10(3)15(12)18/h7,9-14,17H,1,8H2,2-5H3/t9-,10-,11?,12-,13?,14-/m1/s1
InChIKeyXTRWAFHCGAFSJP-KPXABLDESA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one with MolForge

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Related Compounds

(1R,2R,3R,4R,6R)-3-ethynyl-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 121283174
(1R,2R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
CID 11426464
(1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
CID 10976087
(1R,4S,6R)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
CID 131020797
(2S,4S,6R)-2-[(1S)-1-hydroxyethyl]-2,4,6-trimethylcyclohexan-1-one
CID 130930693
4,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-5-ol
CID 130145168
3,8,8-trimethylbicyclo[5.1.0]octan-4-one
CID 165074631
(1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane
CID 98134213
ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone
CID 143360983
1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde
CID 173210555
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167480981
(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one
CID 130898720

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one?
The IUPAC name of (2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one (CID 86344242) is (2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for (2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one?
The canonical SMILES for (2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one is C=C=C[C@@H](C)[C@@H](O)[C@@H]1C(=O)[C@H](C)CC2C1C2(C)C.
What is the InChIKey of (2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one?
The InChIKey is XTRWAFHCGAFSJP-KPXABLDESA-N. The full InChI is InChI=1S/C16H24O2/c1-6-7-9(2)14(17)12-13-11(16(13,4)5)8-10(3)15(12)18/h7,9-14,17H,1,8H2,2-5H3/t9-,10-,11?,12-,13?,14-/m1/s1.
What are the key properties of (2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one?
(2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one has a molecular weight of 248.37 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[(1R,2R)-1-hydroxy-2-methylpenta-3,4-dienyl]-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 86344242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).