2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate

C37H46Cl2O7 — CID 124587100

IUPAC2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate
SMILESC[C@@H]1CC[C@H]2[C@]3(C)COC(C)(C)O[C@H]3CC[C@]2(C)[C@]12CC[C@](CCOC(=O)c1ccc(Cl)cc1)(COC(=O)c1ccc(Cl)cc1)O2
InChIInChI=1S/C37H46Cl2O7/c1-24-6-15-29-34(4)22-44-33(2,3)45-30(34)16-17-35(29,5)37(24)19-18-36(46-37,23-43-32(41)26-9-13-28(39)14-10-26)20-21-42-31(40)25-7-11-27(38)12-8-25/h7-14,24,29-30H,6,15-23H2,1-5H3/t24-,29+,30+,34+,35+,36+,37+/m1/s1
InChIKeyWFPMFPUDBBLMNJ-LYAJNITNSA-N
MW673.67 g/mol
LogP8.69
Rot. Bonds7

About 2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate

2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate (PubChem CID 124587100) has the molecular formula C37H46Cl2O7 and a molecular weight of 673.67 g/mol. Its IUPAC name is 2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate
PubChem CID124587100
Molecular FormulaC37H46Cl2O7
Molecular Weight673.67 g/mol
Exact Mass672.26
IUPAC Name2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate
SMILESC[C@@H]1CC[C@H]2[C@]3(C)COC(C)(C)O[C@H]3CC[C@]2(C)[C@]12CC[C@](CCOC(=O)c1ccc(Cl)cc1)(COC(=O)c1ccc(Cl)cc1)O2
InChIInChI=1S/C37H46Cl2O7/c1-24-6-15-29-34(4)22-44-33(2,3)45-30(34)16-17-35(29,5)37(24)19-18-36(46-37,23-43-32(41)26-9-13-28(39)14-10-26)20-21-42-31(40)25-7-11-27(38)12-8-25/h7-14,24,29-30H,6,15-23H2,1-5H3/t24-,29+,30+,34+,35+,36+,37+/m1/s1
InChIKeyWFPMFPUDBBLMNJ-LYAJNITNSA-N
XLogP8.69
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.67
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate?
The IUPAC name of 2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate (CID 124587100) is 2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate.
What is the SMILES notation for 2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate?
The canonical SMILES for 2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate is C[C@@H]1CC[C@H]2[C@]3(C)COC(C)(C)O[C@H]3CC[C@]2(C)[C@]12CC[C@](CCOC(=O)c1ccc(Cl)cc1)(COC(=O)c1ccc(Cl)cc1)O2.
What is the InChIKey of 2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate?
The InChIKey is WFPMFPUDBBLMNJ-LYAJNITNSA-N. The full InChI is InChI=1S/C37H46Cl2O7/c1-24-6-15-29-34(4)22-44-33(2,3)45-30(34)16-17-35(29,5)37(24)19-18-36(46-37,23-43-32(41)26-9-13-28(39)14-10-26)20-21-42-31(40)25-7-11-27(38)12-8-25/h7-14,24,29-30H,6,15-23H2,1-5H3/t24-,29+,30+,34+,35+,36+,37+/m1/s1.
What are the key properties of 2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate?
2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate has a molecular weight of 673.67 g/mol, XLogP of 8.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate is sourced from PubChem (CID 124587100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).