(2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one

C15H24O — CID 124746923

IUPAC(2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)[C@H]([C@H]2C[C@H]3CC[C@H]2C3)[C@@H](C)C1
InChIInChI=1S/C15H24O/c1-9-5-10(2)15(14(16)6-9)13-8-11-3-4-12(13)7-11/h9-13,15H,3-8H2,1-2H3/t9-,10-,11-,12-,13-,15-/m0/s1
InChIKeyOMRXGTVRYFLYAG-RQWGMIHLSA-N
MW220.36 g/mol
LogP3.67
Rot. Bonds1

About (2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one

(2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one (PubChem CID 124746923) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one
PubChem CID124746923
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)[C@H]([C@H]2C[C@H]3CC[C@H]2C3)[C@@H](C)C1
InChIInChI=1S/C15H24O/c1-9-5-10(2)15(14(16)6-9)13-8-11-3-4-12(13)7-11/h9-13,15H,3-8H2,1-2H3/t9-,10-,11-,12-,13-,15-/m0/s1
InChIKeyOMRXGTVRYFLYAG-RQWGMIHLSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one with MolForge

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Related Compounds

(1S,2S,4R,6S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,6-dimethylcyclohexan-1-ol
CID 124775126
(1S,4R,5R,8S)-5,13-dimethyltricyclo[6.5.1.14,10]pentadecane
CID 58625736
(4aS,8aR)-2,9-dimethyl-1,2,3,4a,4b,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-4,5-dione
CID 164932593
(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane
CID 98050554
(5S)-2-methylbicyclo[3.2.1]octane
CID 154516111
4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one
CID 130494383
2-(4-ethylpiperidin-2-yl)-3,5-dimethylcyclohexan-1-one
CID 114425855
ethane;(1R,2R,4R)-2-methylbicyclo[2.2.1]heptane
CID 159184237
(1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one
CID 130918583
(1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one
CID 11869761
tricyclo[4.3.1.02,9]decan-8-one
CID 123511592
2-(2-bicyclo[2.2.1]heptanyl)-3-methylbicyclo[2.2.1]heptane
CID 132601108

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one?
The IUPAC name of (2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one (CID 124746923) is (2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one is C[C@@H]1CC(=O)[C@H]([C@H]2C[C@H]3CC[C@H]2C3)[C@@H](C)C1.
What is the InChIKey of (2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one?
The InChIKey is OMRXGTVRYFLYAG-RQWGMIHLSA-N. The full InChI is InChI=1S/C15H24O/c1-9-5-10(2)15(14(16)6-9)13-8-11-3-4-12(13)7-11/h9-13,15H,3-8H2,1-2H3/t9-,10-,11-,12-,13-,15-/m0/s1.
What are the key properties of (2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one?
(2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one has a molecular weight of 220.36 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 124746923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).