benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate

C28H36O5 — CID 57396589

IUPACbenzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate
SMILESC[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)OCc5ccccc5)[C@H]4CC[C@@]3(C1)C1(CO1)C(=O)O2
InChIInChI=1S/C28H36O5/c1-24-14-10-21-25(2)12-7-13-26(3,22(29)31-16-19-8-5-4-6-9-19)20(25)11-15-27(21,17-24)28(18-32-28)23(30)33-24/h4-6,8-9,20-21H,7,10-18H2,1-3H3/t20-,21-,24-,25+,26+,27-,28?/m0/s1
InChIKeyIUBIKJACOLFXEY-JAWINULBSA-N
MW452.59 g/mol
LogP5.21
Rot. Bonds3

About benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate

benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate (PubChem CID 57396589) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate
PubChem CID57396589
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Namebenzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate
SMILESC[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)OCc5ccccc5)[C@H]4CC[C@@]3(C1)C1(CO1)C(=O)O2
InChIInChI=1S/C28H36O5/c1-24-14-10-21-25(2)12-7-13-26(3,22(29)31-16-19-8-5-4-6-9-19)20(25)11-15-27(21,17-24)28(18-32-28)23(30)33-24/h4-6,8-9,20-21H,7,10-18H2,1-3H3/t20-,21-,24-,25+,26+,27-,28?/m0/s1
InChIKeyIUBIKJACOLFXEY-JAWINULBSA-N
XLogP5.21
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate?
The IUPAC name of benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate (CID 57396589) is benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate.
What is the SMILES notation for benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate?
The canonical SMILES for benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate is C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)OCc5ccccc5)[C@H]4CC[C@@]3(C1)C1(CO1)C(=O)O2.
What is the InChIKey of benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate?
The InChIKey is IUBIKJACOLFXEY-JAWINULBSA-N. The full InChI is InChI=1S/C28H36O5/c1-24-14-10-21-25(2)12-7-13-26(3,22(29)31-16-19-8-5-4-6-9-19)20(25)11-15-27(21,17-24)28(18-32-28)23(30)33-24/h4-6,8-9,20-21H,7,10-18H2,1-3H3/t20-,21-,24-,25+,26+,27-,28?/m0/s1.
What are the key properties of benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate?
benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate has a molecular weight of 452.59 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate is sourced from PubChem (CID 57396589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).