(1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione

C16H17ClO2 — CID 122230299

IUPAC(1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione
SMILESC[C@@H]1C[C@H](c2ccc(Cl)cc2)[C@@]2(CCCC2=O)C1=O
InChIInChI=1S/C16H17ClO2/c1-10-9-13(11-4-6-12(17)7-5-11)16(15(10)19)8-2-3-14(16)18/h4-7,10,13H,2-3,8-9H2,1H3/t10-,13-,16-/m1/s1
InChIKeyKMFLDBRPYGBGQB-CKUKBARFSA-N
MW276.76 g/mol
LogP3.77
Rot. Bonds1

About (1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione

(1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione (PubChem CID 122230299) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is (1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione.

Molecular Properties

Compound Name(1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione
PubChem CID122230299
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name(1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione
SMILESC[C@@H]1C[C@H](c2ccc(Cl)cc2)[C@@]2(CCCC2=O)C1=O
InChIInChI=1S/C16H17ClO2/c1-10-9-13(11-4-6-12(17)7-5-11)16(15(10)19)8-2-3-14(16)18/h4-7,10,13H,2-3,8-9H2,1H3/t10-,13-,16-/m1/s1
InChIKeyKMFLDBRPYGBGQB-CKUKBARFSA-N
XLogP3.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone
CID 94617
2-Butanone, 3-(p-chlorophenyl)-3-methyl-
CID 27998
3-(4-Chlorophenyl)butan-2-one
CID 21269944
2-(4-Chlorophenyl)cyclopentan-1-one
CID 13023806
(5R)-5-(4-chlorophenyl)-3-[(E)-hept-1-enyl]cyclohex-2-en-1-one
CID 44143797
3-[Bis(4-chlorophenyl)methyl]pentane-2,4-dione
CID 845994
4-[6-(4-Chlorophenyl)hexyl]heptane-3,5-dione
CID 514320
4-[6-(2,4-Dichlorophenyl)hexyl]heptane-3,5-dione
CID 514342
4-[[4-[(E)-2-(4-chlorophenyl)vinyl]phenyl]methyl]heptane-3,5-dione
CID 6479446
2-[(4-Chlorophenyl)methyl]cyclopentan-1-one
CID 11138325
1-[1-(4-Chlorophenyl)cyclopropyl]ethan-1-one
CID 20600688
1-(1-(4-Chlorophenyl)cyclobutyl)-3-methylbutan-1-one
CID 53445903

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione?
The IUPAC name of (1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione (CID 122230299) is (1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione.
What is the SMILES notation for (1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione?
The canonical SMILES for (1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione is C[C@@H]1C[C@H](c2ccc(Cl)cc2)[C@@]2(CCCC2=O)C1=O.
What is the InChIKey of (1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione?
The InChIKey is KMFLDBRPYGBGQB-CKUKBARFSA-N. The full InChI is InChI=1S/C16H17ClO2/c1-10-9-13(11-4-6-12(17)7-5-11)16(15(10)19)8-2-3-14(16)18/h4-7,10,13H,2-3,8-9H2,1H3/t10-,13-,16-/m1/s1.
What are the key properties of (1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione?
(1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione has a molecular weight of 276.76 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-1-(4-chlorophenyl)-3-methylspiro[4.4]nonane-4,9-dione is sourced from PubChem (CID 122230299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).