(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one

C16H26O — CID 23309661

IUPAC(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@H]([C@@H]1CCCCC1=O)C2
InChIInChI=1S/C16H26O/c1-15(2)11-8-9-16(15,3)13(10-11)12-6-4-5-7-14(12)17/h11-13H,4-10H2,1-3H3/t11-,12+,13+,16-/m1/s1
InChIKeyHSJYMPWZFSRNHA-LMOYCYGVSA-N
MW234.38 g/mol
LogP4.21
Rot. Bonds1

About (2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one

(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (PubChem CID 23309661) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
PubChem CID23309661
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@H]([C@@H]1CCCCC1=O)C2
InChIInChI=1S/C16H26O/c1-15(2)11-8-9-16(15,3)13(10-11)12-6-4-5-7-14(12)17/h11-13H,4-10H2,1-3H3/t11-,12+,13+,16-/m1/s1
InChIKeyHSJYMPWZFSRNHA-LMOYCYGVSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one with MolForge

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Related Compounds

2-methyl-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 102059550
3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328351
2-methyl-5-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328359
2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328376
2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328321
3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328383
2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328388
(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
CID 12696314
10,10-dimethylbicyclo[7.2.0]undecan-2-one
CID 91392358
4-methyl-4-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328387
4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328362
3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one
CID 11790444

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (CID 23309661) is (2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is CC1(C)[C@@H]2CC[C@]1(C)[C@H]([C@@H]1CCCCC1=O)C2.
What is the InChIKey of (2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The InChIKey is HSJYMPWZFSRNHA-LMOYCYGVSA-N. The full InChI is InChI=1S/C16H26O/c1-15(2)11-8-9-16(15,3)13(10-11)12-6-4-5-7-14(12)17/h11-13H,4-10H2,1-3H3/t11-,12+,13+,16-/m1/s1.
What are the key properties of (2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one has a molecular weight of 234.38 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is sourced from PubChem (CID 23309661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).