(3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one

C10H18O2 — CID 10012333

IUPAC(3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one
SMILESCC(C)[C@@H]1OC(=O)[C@@H](C)C[C@H]1C
InChIInChI=1S/C10H18O2/c1-6(2)9-7(3)5-8(4)10(11)12-9/h6-9H,5H2,1-4H3/t7-,8+,9+/m1/s1
InChIKeyHTAYHYIXWTXAKV-VGMNWLOBSA-N
MW170.25 g/mol
LogP2.23
Rot. Bonds1

About (3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one

(3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one (PubChem CID 10012333) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one.

Molecular Properties

Compound Name(3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one
PubChem CID10012333
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one
SMILESCC(C)[C@@H]1OC(=O)[C@@H](C)C[C@H]1C
InChIInChI=1S/C10H18O2/c1-6(2)9-7(3)5-8(4)10(11)12-9/h6-9H,5H2,1-4H3/t7-,8+,9+/m1/s1
InChIKeyHTAYHYIXWTXAKV-VGMNWLOBSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

delta-Decalactone
CID 12810
delta-UNDECALACTONE
CID 61204
Ethyl cyclohexanoate
CID 18686
delta-Dodecalactone
CID 12844
Delta-Nonalactone
CID 18698
5,6-Dimethyltetrahydropyran-2-one
CID 544628
delta-TETRADECALACTONE
CID 520296
5-Tridecanolide
CID 110977
6-Hydroxy-3,7-dimethyloctanoic acid lactone
CID 62349
Propan-2-yl 2-ethylhexanoate
CID 106701
2H-Pyran-2-one, tetrahydro-5-pentyl-
CID 59609863
2-Oxepanone, 4-methyl-7-(1-methylethyl)-, (4R,7S)-
CID 11116489

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one?
The IUPAC name of (3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one (CID 10012333) is (3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one.
What is the SMILES notation for (3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one?
The canonical SMILES for (3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one is CC(C)[C@@H]1OC(=O)[C@@H](C)C[C@H]1C.
What is the InChIKey of (3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one?
The InChIKey is HTAYHYIXWTXAKV-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H18O2/c1-6(2)9-7(3)5-8(4)10(11)12-9/h6-9H,5H2,1-4H3/t7-,8+,9+/m1/s1.
What are the key properties of (3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one?
(3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-3,5-dimethyl-6-propan-2-yloxan-2-one is sourced from PubChem (CID 10012333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).