(2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one

C12H20O2 — CID 10262102

IUPAC(2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one
SMILESCCC[C@@H](C)[C@@H]1OC(=O)C(C)=C[C@H]1C
InChIInChI=1S/C12H20O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h7-9,11H,5-6H2,1-4H3/t8-,9-,11+/m1/s1
InChIKeyFIAQCDQIPQSLDG-KKZNHRDASA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds3

About (2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one

(2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one (PubChem CID 10262102) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one
PubChem CID10262102
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one
SMILESCCC[C@@H](C)[C@@H]1OC(=O)C(C)=C[C@H]1C
InChIInChI=1S/C12H20O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h7-9,11H,5-6H2,1-4H3/t8-,9-,11+/m1/s1
InChIKeyFIAQCDQIPQSLDG-KKZNHRDASA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Carvyl acetate
CID 7335
Citronellyl tiglate
CID 6386037
Carvyl propionate, (+-)-
CID 7336
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Carvyl acetate, (1S,5R)-
CID 81505
Aristolactone
CID 13821316
Carvyl acetate, (1S,5S)-
CID 81544
2-Butenoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 5365882
Sinodor
CID 89382
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358
10-Methyldodec-2-en-4-olide
CID 21778198
(4E,8S,9S)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
CID 155559006

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one (CID 10262102) is (2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one is CCC[C@@H](C)[C@@H]1OC(=O)C(C)=C[C@H]1C.
What is the InChIKey of (2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one?
The InChIKey is FIAQCDQIPQSLDG-KKZNHRDASA-N. The full InChI is InChI=1S/C12H20O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h7-9,11H,5-6H2,1-4H3/t8-,9-,11+/m1/s1.
What are the key properties of (2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one?
(2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one has a molecular weight of 196.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3,5-dimethyl-2-[(2R)-pentan-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 10262102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).