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

C16H20O2 — CID 11402290

IUPAC(1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@H]1C(=O)O[C@@H](Cc2ccccc2)[C@H]2CCC[C@@H]21
InChIInChI=1S/C16H20O2/c1-11-13-8-5-9-14(13)15(18-16(11)17)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-15H,5,8-10H2,1H3/t11-,13-,14+,15+/m1/s1
InChIKeyKGNIYWVUIKXYOE-RZFFKMDDSA-N
MW244.33 g/mol
LogP3.21
Rot. Bonds2

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

(1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 11402290) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID11402290
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@H]1C(=O)O[C@@H](Cc2ccccc2)[C@H]2CCC[C@@H]21
InChIInChI=1S/C16H20O2/c1-11-13-8-5-9-14(13)15(18-16(11)17)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-15H,5,8-10H2,1H3/t11-,13-,14+,15+/m1/s1
InChIKeyKGNIYWVUIKXYOE-RZFFKMDDSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4aR,7aR)-1-benzyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11276286
3-benzyl-6-methyl-1,4-dioxane-2,5-dione
CID 23504963
(3S,4R)-3-amino-4-benzyloxetan-2-one
CID 10058065
4-benzyl-3-methyloxolan-2-one
CID 86193814
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid
CID 101421774
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
CID 118501786
(3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one
CID 10467527
(3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 11830917
(3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 101125743
3-benzyl-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d]oxasilole
CID 73223206

Frequently Asked Questions

What is the IUPAC name of (1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (CID 11402290) is (1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is C[C@H]1C(=O)O[C@@H](Cc2ccccc2)[C@H]2CCC[C@@H]21.
What is the InChIKey of (1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is KGNIYWVUIKXYOE-RZFFKMDDSA-N. The full InChI is InChI=1S/C16H20O2/c1-11-13-8-5-9-14(13)15(18-16(11)17)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-15H,5,8-10H2,1H3/t11-,13-,14+,15+/m1/s1.
What are the key properties of (1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
(1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 244.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 11402290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).