[(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate

C22H28O3 — CID 10315219

IUPAC[(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate
SMILESCC(C)[C@@H]1CC[C@]2(C)[C@H]1[C@H]1[C@@]3(CC[C@]12OC(=O)c1ccccc1)CO3
InChIInChI=1S/C22H28O3/c1-14(2)16-9-10-20(3)17(16)18-21(13-24-21)11-12-22(18,20)25-19(23)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/t16-,17+,18-,20+,21+,22-/m0/s1
InChIKeyCYIXMYYUXQSZJI-DZKVBSAQSA-N
MW340.46 g/mol
LogP4.46
Rot. Bonds3

About [(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate

[(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate (PubChem CID 10315219) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate.

Molecular Properties

Compound Name[(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate
PubChem CID10315219
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate
SMILESCC(C)[C@@H]1CC[C@]2(C)[C@H]1[C@H]1[C@@]3(CC[C@]12OC(=O)c1ccccc1)CO3
InChIInChI=1S/C22H28O3/c1-14(2)16-9-10-20(3)17(16)18-21(13-24-21)11-12-22(18,20)25-19(23)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/t16-,17+,18-,20+,21+,22-/m0/s1
InChIKeyCYIXMYYUXQSZJI-DZKVBSAQSA-N
XLogP4.46
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate?
The IUPAC name of [(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate (CID 10315219) is [(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate.
What is the SMILES notation for [(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate?
The canonical SMILES for [(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate is CC(C)[C@@H]1CC[C@]2(C)[C@H]1[C@H]1[C@@]3(CC[C@]12OC(=O)c1ccccc1)CO3.
What is the InChIKey of [(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate?
The InChIKey is CYIXMYYUXQSZJI-DZKVBSAQSA-N. The full InChI is InChI=1S/C22H28O3/c1-14(2)16-9-10-20(3)17(16)18-21(13-24-21)11-12-22(18,20)25-19(23)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/t16-,17+,18-,20+,21+,22-/m0/s1.
What are the key properties of [(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate?
[(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate has a molecular weight of 340.46 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate is sourced from PubChem (CID 10315219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).