(1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C32H31FO4 — CID 71816761

IUPAC(1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@H]3[C@@H](C4)[C@@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIInChI=1S/C32H31FO4/c1-32(2)12-4-5-27(32)24-13-18(6-10-22(24)25-15-20(36-3)9-11-28(25)33)17-37-21-8-7-19-14-26-29(23(19)16-21)30(26)31(34)35/h5-11,13,15-16,26,29-30H,4,12,14,17H2,1-3H3,(H,34,35)/t26-,29+,30+/m1/s1
InChIKeyYTEOUTFTINDAON-POLDFPFKSA-N
MW498.59 g/mol
LogP7.25
Rot. Bonds7

About (1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 71816761) has the molecular formula C32H31FO4 and a molecular weight of 498.59 g/mol. Its IUPAC name is (1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID71816761
Molecular FormulaC32H31FO4
Molecular Weight498.59 g/mol
Exact Mass498.22
IUPAC Name(1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@H]3[C@@H](C4)[C@@H]3C(=O)O)cc2C2=CCCC2(C)C)c1
InChIInChI=1S/C32H31FO4/c1-32(2)12-4-5-27(32)24-13-18(6-10-22(24)25-15-20(36-3)9-11-28(25)33)17-37-21-8-7-19-14-26-29(23(19)16-21)30(26)31(34)35/h5-11,13,15-16,26,29-30H,4,12,14,17H2,1-3H3,(H,34,35)/t26-,29+,30+/m1/s1
InChIKeyYTEOUTFTINDAON-POLDFPFKSA-N
XLogP7.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 71816761) is (1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@H]3[C@@H](C4)[C@@H]3C(=O)O)cc2C2=CCCC2(C)C)c1.
What is the InChIKey of (1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is YTEOUTFTINDAON-POLDFPFKSA-N. The full InChI is InChI=1S/C32H31FO4/c1-32(2)12-4-5-27(32)24-13-18(6-10-22(24)25-15-20(36-3)9-11-28(25)33)17-37-21-8-7-19-14-26-29(23(19)16-21)30(26)31(34)35/h5-11,13,15-16,26,29-30H,4,12,14,17H2,1-3H3,(H,34,35)/t26-,29+,30+/m1/s1.
What are the key properties of (1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
(1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 498.59 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6aR)-3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 71816761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).