2-[2'-[(3-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 3-chlorobenzoate

C37H46Cl2O7 — CID 4837324

IUPAC2-[2'-[(3-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 3-chlorobenzoate
SMILESCC1CCC2C3(C)COC(C)(C)OC3CCC2(C)C12CCC(CCOC(=O)c1cccc(Cl)c1)(COC(=O)c1cccc(Cl)c1)O2
InChIInChI=1S/C37H46Cl2O7/c1-24-12-13-29-34(4)22-44-33(2,3)45-30(34)14-15-35(29,5)37(24)17-16-36(46-37,23-43-32(41)26-9-7-11-28(39)21-26)18-19-42-31(40)25-8-6-10-27(38)20-25/h6-11,20-21,24,29-30H,12-19,22-23H2,1-5H3
InChIKeyKZNKRCKSOGEKGJ-UHFFFAOYSA-N
MW673.67 g/mol
LogP8.69
Rot. Bonds7

About 2-[2'-[(3-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 3-chlorobenzoate

2-[2'-[(3-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 3-chlorobenzoate (PubChem CID 4837324) has the molecular formula C37H46Cl2O7 and a molecular weight of 673.67 g/mol. Its IUPAC name is 2-[2'-[(3-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 3-chlorobenzoate.

Molecular Properties

Compound Name2-[2'-[(3-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 3-chlorobenzoate
PubChem CID4837324
Molecular FormulaC37H46Cl2O7
Molecular Weight673.67 g/mol
Exact Mass672.26
IUPAC Name2-[2'-[(3-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 3-chlorobenzoate
SMILESCC1CCC2C3(C)COC(C)(C)OC3CCC2(C)C12CCC(CCOC(=O)c1cccc(Cl)c1)(COC(=O)c1cccc(Cl)c1)O2
InChIInChI=1S/C37H46Cl2O7/c1-24-12-13-29-34(4)22-44-33(2,3)45-30(34)14-15-35(29,5)37(24)17-16-36(46-37,23-43-32(41)26-9-7-11-28(39)21-26)18-19-42-31(40)25-8-6-10-27(38)20-25/h6-11,20-21,24,29-30H,12-19,22-23H2,1-5H3
InChIKeyKZNKRCKSOGEKGJ-UHFFFAOYSA-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'-[(3-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 3-chlorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2'-[(3-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 3-chlorobenzoate?
The IUPAC name of 2-[2'-[(3-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 3-chlorobenzoate (CID 4837324) is 2-[2'-[(3-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 3-chlorobenzoate.
What is the SMILES notation for 2-[2'-[(3-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 3-chlorobenzoate?
The canonical SMILES for 2-[2'-[(3-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 3-chlorobenzoate is CC1CCC2C3(C)COC(C)(C)OC3CCC2(C)C12CCC(CCOC(=O)c1cccc(Cl)c1)(COC(=O)c1cccc(Cl)c1)O2.
What is the InChIKey of 2-[2'-[(3-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 3-chlorobenzoate?
The InChIKey is KZNKRCKSOGEKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl2O7/c1-24-12-13-29-34(4)22-44-33(2,3)45-30(34)14-15-35(29,5)37(24)17-16-36(46-37,23-43-32(41)26-9-7-11-28(39)21-26)18-19-42-31(40)25-8-6-10-27(38)20-25/h6-11,20-21,24,29-30H,12-19,22-23H2,1-5H3.
What are the key properties of 2-[2'-[(3-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 3-chlorobenzoate?
2-[2'-[(3-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 3-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'-[(3-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 3-chlorobenzoate is sourced from PubChem (CID 4837324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).