(6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one

C12H18O2 — CID 11788795

IUPAC(6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
SMILESCC(C)(C)[C@@H]1CC2=C(OCCC2)C1=O
InChIInChI=1S/C12H18O2/c1-12(2,3)9-7-8-5-4-6-14-11(8)10(9)13/h9H,4-7H2,1-3H3/t9-/m1/s1
InChIKeyIWWSGNWLOHGUQM-SECBINFHSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds

About (6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one

(6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one (PubChem CID 11788795) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one.

Molecular Properties

Compound Name(6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
PubChem CID11788795
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
SMILESCC(C)(C)[C@@H]1CC2=C(OCCC2)C1=O
InChIInChI=1S/C12H18O2/c1-12(2,3)9-7-8-5-4-6-14-11(8)10(9)13/h9H,4-7H2,1-3H3/t9-/m1/s1
InChIKeyIWWSGNWLOHGUQM-SECBINFHSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The IUPAC name of (6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one (CID 11788795) is (6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one.
What is the SMILES notation for (6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The canonical SMILES for (6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one is CC(C)(C)[C@@H]1CC2=C(OCCC2)C1=O.
What is the InChIKey of (6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The InChIKey is IWWSGNWLOHGUQM-SECBINFHSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2,3)9-7-8-5-4-6-14-11(8)10(9)13/h9H,4-7H2,1-3H3/t9-/m1/s1.
What are the key properties of (6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
(6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one has a molecular weight of 194.27 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one is sourced from PubChem (CID 11788795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).