(3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C20H28O3 — CID 101125743

IUPAC(3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCCCC[C@H]1CCC[C@H]2[C@@H]1C(=O)O[C@H]2COCc1ccccc1
InChIInChI=1S/C20H28O3/c1-2-3-10-16-11-7-12-17-18(23-20(21)19(16)17)14-22-13-15-8-5-4-6-9-15/h4-6,8-9,16-19H,2-3,7,10-14H2,1H3/t16-,17+,18-,19+/m0/s1
InChIKeyHRPOIPYUDYLCRY-ZSYWTGECSA-N
MW316.44 g/mol
LogP4.35
Rot. Bonds7

About (3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

(3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 101125743) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID101125743
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCCCC[C@H]1CCC[C@H]2[C@@H]1C(=O)O[C@H]2COCc1ccccc1
InChIInChI=1S/C20H28O3/c1-2-3-10-16-11-7-12-17-18(23-20(21)19(16)17)14-22-13-15-8-5-4-6-9-15/h4-6,8-9,16-19H,2-3,7,10-14H2,1H3/t16-,17+,18-,19+/m0/s1
InChIKeyHRPOIPYUDYLCRY-ZSYWTGECSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-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

(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one
CID 11807964
(2S,3S)-3-hexadecoxy-2-(phenylmethoxymethyl)oxane
CID 22841014
3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 77175213
(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 10982596
3-(phenylmethoxymethyl)-2-propylcycloheptan-1-ol
CID 101018267
(3R,4S,5S)-3-benzyl-5-(phenylmethoxymethyl)-4-trimethylsilyloxolan-2-one
CID 12020935
5-(phenylmethoxymethyl)-3-undecyl-1,3-oxazolidin-2-one
CID 2793780
3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 71242586

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 101125743) is (3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is CCCC[C@H]1CCC[C@H]2[C@@H]1C(=O)O[C@H]2COCc1ccccc1.
What is the InChIKey of (3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is HRPOIPYUDYLCRY-ZSYWTGECSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-10-16-11-7-12-17-18(23-20(21)19(16)17)14-22-13-15-8-5-4-6-9-15/h4-6,8-9,16-19H,2-3,7,10-14H2,1H3/t16-,17+,18-,19+/m0/s1.
What are the key properties of (3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 316.44 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7S,7aR)-7-butyl-3-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 101125743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).