(6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one

C13H20O2 — CID 14734012

IUPAC(6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one
SMILESC[C@@H]1CCC=C1[C@H]1OC(=O)CCC1(C)C
InChIInChI=1S/C13H20O2/c1-9-5-4-6-10(9)12-13(2,3)8-7-11(14)15-12/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12-/m1/s1
InChIKeyYFXBTDOBIALGNL-BXKDBHETSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds1

About (6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one

(6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one (PubChem CID 14734012) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one.

Molecular Properties

Compound Name(6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one
PubChem CID14734012
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one
SMILESC[C@@H]1CCC=C1[C@H]1OC(=O)CCC1(C)C
InChIInChI=1S/C13H20O2/c1-9-5-4-6-10(9)12-13(2,3)8-7-11(14)15-12/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12-/m1/s1
InChIKeyYFXBTDOBIALGNL-BXKDBHETSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Carvyl palmitate
CID 73425517
Clavirolide B
CID 23426977
Clavirolide D
CID 23426979
Clavulactone
CID 44567097
(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376452
Cespitularin K
CID 16083137
9-Deoxyxeniloide-E
CID 21603533
[(3aR,5S,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate
CID 46833125
Deoxyxeniolide B
CID 10357465
(4R,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376453
Cespihypotin R
CID 25178793
(5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one
CID 73347657

Frequently Asked Questions

What is the IUPAC name of (6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one?
The IUPAC name of (6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one (CID 14734012) is (6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one.
What is the SMILES notation for (6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one?
The canonical SMILES for (6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one is C[C@@H]1CCC=C1[C@H]1OC(=O)CCC1(C)C.
What is the InChIKey of (6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one?
The InChIKey is YFXBTDOBIALGNL-BXKDBHETSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-5-4-6-10(9)12-13(2,3)8-7-11(14)15-12/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12-/m1/s1.
What are the key properties of (6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one?
(6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one is sourced from PubChem (CID 14734012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).