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

C27H34O6 — CID 57398363

IUPACbenzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate
SMILESC[C@@]12CCC[C@@](C)(C(=O)OCc3ccccc3)[C@H]1CC[C@@]13C[C@](O)(CC[C@H]12)[C@@]1(CO1)C(=O)O3
InChIInChI=1S/C27H34O6/c1-23-11-6-12-24(2,21(28)31-15-18-7-4-3-5-8-18)19(23)9-13-25-16-26(30,14-10-20(23)25)27(17-32-27)22(29)33-25/h3-5,7-8,19-20,30H,6,9-17H2,1-2H3/t19-,20-,23+,24+,25+,26+,27+/m0/s1
InChIKeyBRHCYAXOMYPZKT-VHRFJGKWSA-N
MW454.56 g/mol
LogP3.93
Rot. Bonds3

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

benzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate (PubChem CID 57398363) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is benzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate
PubChem CID57398363
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Namebenzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate
SMILESC[C@@]12CCC[C@@](C)(C(=O)OCc3ccccc3)[C@H]1CC[C@@]13C[C@](O)(CC[C@H]12)[C@@]1(CO1)C(=O)O3
InChIInChI=1S/C27H34O6/c1-23-11-6-12-24(2,21(28)31-15-18-7-4-3-5-8-18)19(23)9-13-25-16-26(30,14-10-20(23)25)27(17-32-27)22(29)33-25/h3-5,7-8,19-20,30H,6,9-17H2,1-2H3/t19-,20-,23+,24+,25+,26+,27+/m0/s1
InChIKeyBRHCYAXOMYPZKT-VHRFJGKWSA-N
XLogP3.93
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate?
The IUPAC name of benzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate (CID 57398363) is benzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate.
What is the SMILES notation for benzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate?
The canonical SMILES for benzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate is C[C@@]12CCC[C@@](C)(C(=O)OCc3ccccc3)[C@H]1CC[C@@]13C[C@](O)(CC[C@H]12)[C@@]1(CO1)C(=O)O3.
What is the InChIKey of benzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate?
The InChIKey is BRHCYAXOMYPZKT-VHRFJGKWSA-N. The full InChI is InChI=1S/C27H34O6/c1-23-11-6-12-24(2,21(28)31-15-18-7-4-3-5-8-18)19(23)9-13-25-16-26(30,14-10-20(23)25)27(17-32-27)22(29)33-25/h3-5,7-8,19-20,30H,6,9-17H2,1-2H3/t19-,20-,23+,24+,25+,26+,27+/m0/s1.
What are the key properties of benzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate?
benzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate has a molecular weight of 454.56 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate is sourced from PubChem (CID 57398363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).