[(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate

C21H27ClO4 — CID 10452283

IUPAC[(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
SMILESCOc1ccc([C@H]2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@H]2CC(=O)Cl)cc1
InChIInChI=1S/C21H27ClO4/c1-13(23)26-19-9-8-18-17(12-20(22)24)16(10-11-21(18,19)2)14-4-6-15(25-3)7-5-14/h4-7,16-19H,8-12H2,1-3H3/t16-,17+,18+,19+,21+/m1/s1
InChIKeyZXCBADJCPASGMH-PWIGDYEPSA-N
MW378.90 g/mol
LogP4.69
Rot. Bonds5

About [(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate

[(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate (PubChem CID 10452283) has the molecular formula C21H27ClO4 and a molecular weight of 378.90 g/mol. Its IUPAC name is [(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
PubChem CID10452283
Molecular FormulaC21H27ClO4
Molecular Weight378.90 g/mol
Exact Mass378.16
IUPAC Name[(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
SMILESCOc1ccc([C@H]2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@H]2CC(=O)Cl)cc1
InChIInChI=1S/C21H27ClO4/c1-13(23)26-19-9-8-18-17(12-20(22)24)16(10-11-21(18,19)2)14-4-6-15(25-3)7-5-14/h4-7,16-19H,8-12H2,1-3H3/t16-,17+,18+,19+,21+/m1/s1
InChIKeyZXCBADJCPASGMH-PWIGDYEPSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate?
The IUPAC name of [(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate (CID 10452283) is [(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate.
What is the SMILES notation for [(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate?
The canonical SMILES for [(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate is COc1ccc([C@H]2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@H]2CC(=O)Cl)cc1.
What is the InChIKey of [(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate?
The InChIKey is ZXCBADJCPASGMH-PWIGDYEPSA-N. The full InChI is InChI=1S/C21H27ClO4/c1-13(23)26-19-9-8-18-17(12-20(22)24)16(10-11-21(18,19)2)14-4-6-15(25-3)7-5-14/h4-7,16-19H,8-12H2,1-3H3/t16-,17+,18+,19+,21+/m1/s1.
What are the key properties of [(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate?
[(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate has a molecular weight of 378.90 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate is sourced from PubChem (CID 10452283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).