[(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate

C33H36O2 — CID 10742796

IUPAC[(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C(Cc1ccccc1)c1ccccc1)C21Cc2ccccc2C1
InChIInChI=1S/C33H36O2/c1-31(2)28-18-19-32(31,3)30(33(28)21-25-16-10-11-17-26(25)22-33)35-29(34)27(24-14-8-5-9-15-24)20-23-12-6-4-7-13-23/h4-17,27-28,30H,18-22H2,1-3H3/t27?,28-,30-,32-/m0/s1
InChIKeyNBIPDTLHSBHMLF-DFDGZESWSA-N
MW464.65 g/mol
LogP7.17
Rot. Bonds5

About [(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate

[(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate (PubChem CID 10742796) has the molecular formula C33H36O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is [(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate.

Molecular Properties

Compound Name[(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate
PubChem CID10742796
Molecular FormulaC33H36O2
Molecular Weight464.65 g/mol
Exact Mass464.27
IUPAC Name[(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C(Cc1ccccc1)c1ccccc1)C21Cc2ccccc2C1
InChIInChI=1S/C33H36O2/c1-31(2)28-18-19-32(31,3)30(33(28)21-25-16-10-11-17-26(25)22-33)35-29(34)27(24-14-8-5-9-15-24)20-23-12-6-4-7-13-23/h4-17,27-28,30H,18-22H2,1-3H3/t27?,28-,30-,32-/m0/s1
InChIKeyNBIPDTLHSBHMLF-DFDGZESWSA-N
XLogP7.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate?
The IUPAC name of [(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate (CID 10742796) is [(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate.
What is the SMILES notation for [(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate?
The canonical SMILES for [(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C(Cc1ccccc1)c1ccccc1)C21Cc2ccccc2C1.
What is the InChIKey of [(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate?
The InChIKey is NBIPDTLHSBHMLF-DFDGZESWSA-N. The full InChI is InChI=1S/C33H36O2/c1-31(2)28-18-19-32(31,3)30(33(28)21-25-16-10-11-17-26(25)22-33)35-29(34)27(24-14-8-5-9-15-24)20-23-12-6-4-7-13-23/h4-17,27-28,30H,18-22H2,1-3H3/t27?,28-,30-,32-/m0/s1.
What are the key properties of [(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate?
[(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate has a molecular weight of 464.65 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,3-diphenylpropanoate is sourced from PubChem (CID 10742796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).