(5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one

C15H22O3 — CID 73347657

IUPAC(5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one
SMILESCC(=O)C[C@@H]1CC(C)(C)C=C1[C@]1(C)CCC(=O)O1
InChIInChI=1S/C15H22O3/c1-10(16)7-11-8-14(2,3)9-12(11)15(4)6-5-13(17)18-15/h9,11H,5-8H2,1-4H3/t11-,15+/m1/s1
InChIKeySRPAIVZZHPVXLO-ABAIWWIYSA-N
MW250.34 g/mol
LogP3.03
Rot. Bonds3

About (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one

(5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one (PubChem CID 73347657) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one
PubChem CID73347657
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one
SMILESCC(=O)C[C@@H]1CC(C)(C)C=C1[C@]1(C)CCC(=O)O1
InChIInChI=1S/C15H22O3/c1-10(16)7-11-8-14(2,3)9-12(11)15(4)6-5-13(17)18-15/h9,11H,5-8H2,1-4H3/t11-,15+/m1/s1
InChIKeySRPAIVZZHPVXLO-ABAIWWIYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2,2,6-Trimethyl-1-oxaspiro[4.4]non-6-en-3-yl)-butan-2-one
CID 21579284
Capillosanane Q
CID 73349164
(5R,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione
CID 162923215
11-Oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione, 5,9,9-trimethyl-
CID 10562648
7,9,9-Trimethyl-1-oxaspiro[4.5]dec-6-en-2-one
CID 11819964
1-Oxaspiro[4.5]dec-6-en-2-one, 4,4,8-trimethyl-, (5S,8R)-
CID 11287018
(6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one
CID 14734012
Methyl 3-[5-oxo-2-(3,3,5,5-tetramethylcyclohexen-1-yl)oxolan-2-yl]propanoate
CID 14872131
5-(Cyclohexen-1-yl)-5-methyloxolan-2-one
CID 86161315
(5r,8r)-(-)-4,4,8-Trimethyl-1-oxaspiro[4.5]dec-6-en-2-one
CID 129866105
(5s,8s)-(+)-4,4,8-Trimethyl-1-oxaspiro[4.5]dec-6-en-2-one
CID 129866339
(5R,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione
CID 134966466

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one (CID 73347657) is (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one is CC(=O)C[C@@H]1CC(C)(C)C=C1[C@]1(C)CCC(=O)O1.
What is the InChIKey of (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one?
The InChIKey is SRPAIVZZHPVXLO-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(16)7-11-8-14(2,3)9-12(11)15(4)6-5-13(17)18-15/h9,11H,5-8H2,1-4H3/t11-,15+/m1/s1.
What are the key properties of (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one?
(5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one has a molecular weight of 250.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 73347657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).