1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

C23H37ClO3 — CID 142168103

IUPAC1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
SMILESCC(=O)C1CCC2C(CC3OCC4(C)CCC(O)CC34Cl)C(C)CCC12C
InChIInChI=1S/C23H37ClO3/c1-14-7-10-22(4)18(15(2)25)5-6-19(22)17(14)11-20-23(24)12-16(26)8-9-21(23,3)13-27-20/h14,16-20,26H,5-13H2,1-4H3
InChIKeyBATQWUWFEBMPCN-UHFFFAOYSA-N
MW397.00 g/mol
LogP4.97
Rot. Bonds3

About 1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (PubChem CID 142168103) has the molecular formula C23H37ClO3 and a molecular weight of 397.00 g/mol. Its IUPAC name is 1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
PubChem CID142168103
Molecular FormulaC23H37ClO3
Molecular Weight397.00 g/mol
Exact Mass396.24
IUPAC Name1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
SMILESCC(=O)C1CCC2C(CC3OCC4(C)CCC(O)CC34Cl)C(C)CCC12C
InChIInChI=1S/C23H37ClO3/c1-14-7-10-22(4)18(15(2)25)5-6-19(22)17(14)11-20-23(24)12-16(26)8-9-21(23,3)13-27-20/h14,16-20,26H,5-13H2,1-4H3
InChIKeyBATQWUWFEBMPCN-UHFFFAOYSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.00
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S,8S,9S,10R,13S,14S,17S)-5,6-dichloro-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154141570
1-[4-[[(2R)-4-ethyl-4-methyl-3-(2-methylprop-2-enyl)oxolan-2-yl]methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
CID 142259635
3-[[1-(1-ethoxy-2-hydroxy-1-methoxyethyl)-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]methyl]-3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-2-benzofuran-5-ol
CID 142124235
1-[(1S,2S,5R,8S,11R,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
CID 46837328
1-[(3S,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11438988
1-[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11035016
1-[(3S,5S,6R,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 96844011
1-[(3S,3aS,5bS,8R,9aR)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethanone
CID 15940314
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 140936090
1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 142612928
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The IUPAC name of 1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (CID 142168103) is 1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The canonical SMILES for 1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is CC(=O)C1CCC2C(CC3OCC4(C)CCC(O)CC34Cl)C(C)CCC12C.
What is the InChIKey of 1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The InChIKey is BATQWUWFEBMPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClO3/c1-14-7-10-22(4)18(15(2)25)5-6-19(22)17(14)11-20-23(24)12-16(26)8-9-21(23,3)13-27-20/h14,16-20,26H,5-13H2,1-4H3.
What are the key properties of 1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone has a molecular weight of 397.00 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7a-chloro-6-hydroxy-3a-methyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl)methyl]-5,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is sourced from PubChem (CID 142168103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).