(4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one

C15H18O3 — CID 101161691

IUPAC(4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one
SMILESO=C1C[C@@H]2OCCC[C@]2(OCc2ccccc2)C1
InChIInChI=1S/C15H18O3/c16-13-9-14-15(10-13,7-4-8-17-14)18-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2/t14-,15-/m0/s1
InChIKeyKQJJKSZHPZINPL-GJZGRUSLSA-N
MW246.31 g/mol
LogP2.48
Rot. Bonds3

About (4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one

(4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one (PubChem CID 101161691) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one.

Molecular Properties

Compound Name(4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one
PubChem CID101161691
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one
SMILESO=C1C[C@@H]2OCCC[C@]2(OCc2ccccc2)C1
InChIInChI=1S/C15H18O3/c16-13-9-14-15(10-13,7-4-8-17-14)18-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2/t14-,15-/m0/s1
InChIKeyKQJJKSZHPZINPL-GJZGRUSLSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one with MolForge

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Related Compounds

1-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 18924232
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate
CID 10706467
6-benzyl-4a-methyl-2,3,4,5,7,7a-hexahydropyrano[2,3-c]pyrrole
CID 69173638
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
(2R,5R)-5-phenylmethoxyoxocane-2-carboxamide
CID 139039824
5-amino-5-phenylmethoxyoxolan-2-one
CID 18469009
5-oxo-2-phenylmethoxyoxolane-2-carboxamide
CID 18468992
1-phenylmethoxyadamantan-2-one
CID 67017814
(7S,8aR)-8,8-dimethyl-7-phenylmethoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
CID 25228229
2-(1-phenylmethoxycyclohexyl)acetaldehyde
CID 115039002
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one?
The IUPAC name of (4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one (CID 101161691) is (4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one.
What is the SMILES notation for (4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one?
The canonical SMILES for (4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one is O=C1C[C@@H]2OCCC[C@]2(OCc2ccccc2)C1.
What is the InChIKey of (4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one?
The InChIKey is KQJJKSZHPZINPL-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H18O3/c16-13-9-14-15(10-13,7-4-8-17-14)18-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2/t14-,15-/m0/s1.
What are the key properties of (4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one?
(4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one has a molecular weight of 246.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4a-phenylmethoxy-2,3,4,5,7,7a-hexahydrocyclopenta[b]pyran-6-one is sourced from PubChem (CID 101161691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).