1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone

C10H16O2 — CID 59138400

IUPAC1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone
SMILESCC(=O)[C@H]1OC(C)=C[C@@H](C)[C@@H]1C
InChIInChI=1S/C10H16O2/c1-6-5-7(2)12-10(8(6)3)9(4)11/h5-6,8,10H,1-4H3/t6-,8+,10+/m1/s1
InChIKeyOMPUELQPNRBSPE-PMVVWTBXSA-N
MW168.24 g/mol
LogP2.15
Rot. Bonds1

About 1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone

1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone (PubChem CID 59138400) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone
PubChem CID59138400
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone
SMILESCC(=O)[C@H]1OC(C)=C[C@@H](C)[C@@H]1C
InChIInChI=1S/C10H16O2/c1-6-5-7(2)12-10(8(6)3)9(4)11/h5-6,8,10H,1-4H3/t6-,8+,10+/m1/s1
InChIKeyOMPUELQPNRBSPE-PMVVWTBXSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone (CID 59138400) is 1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone is CC(=O)[C@H]1OC(C)=C[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone?
The InChIKey is OMPUELQPNRBSPE-PMVVWTBXSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-5-7(2)12-10(8(6)3)9(4)11/h5-6,8,10H,1-4H3/t6-,8+,10+/m1/s1.
What are the key properties of 1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone?
1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone has a molecular weight of 168.24 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S)-3,4,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethanone is sourced from PubChem (CID 59138400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).