(4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one

C10H16O2 — CID 59465343

IUPAC(4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one
SMILESO=C1CO[C@@H]2CCCCC[C@H]2C1
InChIInChI=1S/C10H16O2/c11-9-6-8-4-2-1-3-5-10(8)12-7-9/h8,10H,1-7H2/t8-,10+/m0/s1
InChIKeyGSVYYPHHSUEUGK-WCBMZHEXSA-N
MW168.24 g/mol
LogP1.92
Rot. Bonds

About (4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one

(4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one (PubChem CID 59465343) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one.

Molecular Properties

Compound Name(4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one
PubChem CID59465343
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one
SMILESO=C1CO[C@@H]2CCCCC[C@H]2C1
InChIInChI=1S/C10H16O2/c11-9-6-8-4-2-1-3-5-10(8)12-7-9/h8,10H,1-7H2/t8-,10+/m0/s1
InChIKeyGSVYYPHHSUEUGK-WCBMZHEXSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one?
The IUPAC name of (4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one (CID 59465343) is (4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one.
What is the SMILES notation for (4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one?
The canonical SMILES for (4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one is O=C1CO[C@@H]2CCCCC[C@H]2C1.
What is the InChIKey of (4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one?
The InChIKey is GSVYYPHHSUEUGK-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H16O2/c11-9-6-8-4-2-1-3-5-10(8)12-7-9/h8,10H,1-7H2/t8-,10+/m0/s1.
What are the key properties of (4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one?
(4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[b]pyran-3-one is sourced from PubChem (CID 59465343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).