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

C26H30O2 — CID 10785638

IUPAC[(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-phenylacetate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)Cc1ccccc1)C21Cc2ccccc2C1
InChIInChI=1S/C26H30O2/c1-24(2)21-13-14-25(24,3)23(28-22(27)15-18-9-5-4-6-10-18)26(21)16-19-11-7-8-12-20(19)17-26/h4-12,21,23H,13-17H2,1-3H3/t21-,23-,25-/m0/s1
InChIKeyHBVYPPTYWWPNHC-RSEQLOHWSA-N
MW374.52 g/mol
LogP5.38
Rot. Bonds3

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

[(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-phenylacetate (PubChem CID 10785638) has the molecular formula C26H30O2 and a molecular weight of 374.52 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-phenylacetate.

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-phenylacetate
PubChem CID10785638
Molecular FormulaC26H30O2
Molecular Weight374.52 g/mol
Exact Mass374.22
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-phenylacetate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)Cc1ccccc1)C21Cc2ccccc2C1
InChIInChI=1S/C26H30O2/c1-24(2)21-13-14-25(24,3)23(28-22(27)15-18-9-5-4-6-10-18)26(21)16-19-11-7-8-12-20(19)17-26/h4-12,21,23H,13-17H2,1-3H3/t21-,23-,25-/m0/s1
InChIKeyHBVYPPTYWWPNHC-RSEQLOHWSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.38
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-phenylacetate 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-phenylacetate?
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-phenylacetate (CID 10785638) is [(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-phenylacetate.
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-phenylacetate?
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-phenylacetate is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)Cc1ccccc1)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-phenylacetate?
The InChIKey is HBVYPPTYWWPNHC-RSEQLOHWSA-N. The full InChI is InChI=1S/C26H30O2/c1-24(2)21-13-14-25(24,3)23(28-22(27)15-18-9-5-4-6-10-18)26(21)16-19-11-7-8-12-20(19)17-26/h4-12,21,23H,13-17H2,1-3H3/t21-,23-,25-/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-phenylacetate?
[(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-phenylacetate has a molecular weight of 374.52 g/mol, XLogP of 5.38, 3 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-phenylacetate is sourced from PubChem (CID 10785638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).