[(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate

C25H36O4 — CID 11058468

IUPAC[(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate
SMILESCCC(Cc1ccccc1)C(=O)O[C@@H]1C2(O[C@@H](C)[C@@H](C)O2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C25H36O4/c1-7-19(15-18-11-9-8-10-12-18)21(26)27-22-24(6)14-13-20(23(24,4)5)25(22)28-16(2)17(3)29-25/h8-12,16-17,19-20,22H,7,13-15H2,1-6H3/t16-,17+,19?,20-,22-,24-,25?/m0/s1
InChIKeyXGTMXALPKMGWAR-JDSQUILISA-N
MW400.56 g/mol
LogP5.14
Rot. Bonds5

About [(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate

[(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate (PubChem CID 11058468) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate.

Molecular Properties

Compound Name[(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate
PubChem CID11058468
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate
SMILESCCC(Cc1ccccc1)C(=O)O[C@@H]1C2(O[C@@H](C)[C@@H](C)O2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C25H36O4/c1-7-19(15-18-11-9-8-10-12-18)21(26)27-22-24(6)14-13-20(23(24,4)5)25(22)28-16(2)17(3)29-25/h8-12,16-17,19-20,22H,7,13-15H2,1-6H3/t16-,17+,19?,20-,22-,24-,25?/m0/s1
InChIKeyXGTMXALPKMGWAR-JDSQUILISA-N
XLogP5.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate?
The IUPAC name of [(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate (CID 11058468) is [(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate.
What is the SMILES notation for [(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate?
The canonical SMILES for [(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate is CCC(Cc1ccccc1)C(=O)O[C@@H]1C2(O[C@@H](C)[C@@H](C)O2)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of [(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate?
The InChIKey is XGTMXALPKMGWAR-JDSQUILISA-N. The full InChI is InChI=1S/C25H36O4/c1-7-19(15-18-11-9-8-10-12-18)21(26)27-22-24(6)14-13-20(23(24,4)5)25(22)28-16(2)17(3)29-25/h8-12,16-17,19-20,22H,7,13-15H2,1-6H3/t16-,17+,19?,20-,22-,24-,25?/m0/s1.
What are the key properties of [(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate?
[(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate has a molecular weight of 400.56 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate is sourced from PubChem (CID 11058468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).