(4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

C11H18O2 — CID 143708505

IUPAC(4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESCC[C@H]1CC[C@@H]2C1C(=O)OC[C@H]2C
InChIInChI=1S/C11H18O2/c1-3-8-4-5-9-7(2)6-13-11(12)10(8)9/h7-10H,3-6H2,1-2H3/t7-,8+,9+,10?/m1/s1
InChIKeyOQKBWJVVLGVFMF-RFAQLEPDSA-N
MW182.26 g/mol
LogP2.23
Rot. Bonds1

About (4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

(4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 143708505) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID143708505
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESCC[C@H]1CC[C@@H]2C1C(=O)OC[C@H]2C
InChIInChI=1S/C11H18O2/c1-3-8-4-5-9-7(2)6-13-11(12)10(8)9/h7-10H,3-6H2,1-2H3/t7-,8+,9+,10?/m1/s1
InChIKeyOQKBWJVVLGVFMF-RFAQLEPDSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of (4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (CID 143708505) is (4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for (4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is CC[C@H]1CC[C@@H]2C1C(=O)OC[C@H]2C.
What is the InChIKey of (4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is OQKBWJVVLGVFMF-RFAQLEPDSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-8-4-5-9-7(2)6-13-11(12)10(8)9/h7-10H,3-6H2,1-2H3/t7-,8+,9+,10?/m1/s1.
What are the key properties of (4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
(4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 182.26 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 (4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 143708505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).