(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate

C33H36O3 — CID 85218676

IUPAC(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C(Cc1ccccc1)Oc1ccccc1)C21Cc2ccccc2C1
InChIInChI=1S/C33H36O3/c1-31(2)28-18-19-32(31,3)30(33(28)21-24-14-10-11-15-25(24)22-33)36-29(34)27(20-23-12-6-4-7-13-23)35-26-16-8-5-9-17-26/h4-17,27-28,30H,18-22H2,1-3H3
InChIKeyVKPRBESSQFWYOP-UHFFFAOYSA-N
MW480.65 g/mol
LogP6.83
Rot. Bonds6

About (1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate

(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate (PubChem CID 85218676) has the molecular formula C33H36O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is (1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate.

Molecular Properties

Compound Name(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate
PubChem CID85218676
Molecular FormulaC33H36O3
Molecular Weight480.65 g/mol
Exact Mass480.27
IUPAC Name(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C(Cc1ccccc1)Oc1ccccc1)C21Cc2ccccc2C1
InChIInChI=1S/C33H36O3/c1-31(2)28-18-19-32(31,3)30(33(28)21-24-14-10-11-15-25(24)22-33)36-29(34)27(20-23-12-6-4-7-13-23)35-26-16-8-5-9-17-26/h4-17,27-28,30H,18-22H2,1-3H3
InChIKeyVKPRBESSQFWYOP-UHFFFAOYSA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-phenoxy-3-phenylpropanoate
CID 10648417
[(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
[(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
[(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate
CID 11058468
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
[2-(methylamino)acetyl] 2-phenoxy-3-phenylpropanoate;hydrochloride
CID 174380284
(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
CID 114341404
2-phenoxyacetic acid;1,2,7,7-tetramethylbicyclo[2.2.1]heptane
CID 144677334
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770

Frequently Asked Questions

What is the IUPAC name of (1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate?
The IUPAC name of (1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate (CID 85218676) is (1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate.
What is the SMILES notation for (1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate?
The canonical SMILES for (1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate is CC1(C)C2CCC1(C)C(OC(=O)C(Cc1ccccc1)Oc1ccccc1)C21Cc2ccccc2C1.
What is the InChIKey of (1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate?
The InChIKey is VKPRBESSQFWYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O3/c1-31(2)28-18-19-32(31,3)30(33(28)21-24-14-10-11-15-25(24)22-33)36-29(34)27(20-23-12-6-4-7-13-23)35-26-16-8-5-9-17-26/h4-17,27-28,30H,18-22H2,1-3H3.
What are the key properties of (1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate?
(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate has a molecular weight of 480.65 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl) 2-phenoxy-3-phenylpropanoate is sourced from PubChem (CID 85218676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).