3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid

C29H34FNO6 — CID 110161114

IUPAC3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
SMILESC[C@@]1(CCC(=O)O)Oc2c(O)cccc2[C@@H]2OCC3(CCN(C(=O)CCc4cccc(F)c4)CC3)C[C@H]21
InChIInChI=1S/C29H34FNO6/c1-28(11-10-25(34)35)22-17-29(18-36-26(22)21-6-3-7-23(32)27(21)37-28)12-14-31(15-13-29)24(33)9-8-19-4-2-5-20(30)16-19/h2-7,16,22,26,32H,8-15,17-18H2,1H3,(H,34,35)/t22-,26+,28+/m1/s1
InChIKeyJTPXPQNUAMPYJB-ZEZZXZOMSA-N
MW511.59 g/mol
LogP4.87
Rot. Bonds6

About 3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid

3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid (PubChem CID 110161114) has the molecular formula C29H34FNO6 and a molecular weight of 511.59 g/mol. Its IUPAC name is 3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
PubChem CID110161114
Molecular FormulaC29H34FNO6
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
SMILESC[C@@]1(CCC(=O)O)Oc2c(O)cccc2[C@@H]2OCC3(CCN(C(=O)CCc4cccc(F)c4)CC3)C[C@H]21
InChIInChI=1S/C29H34FNO6/c1-28(11-10-25(34)35)22-17-29(18-36-26(22)21-6-3-7-23(32)27(21)37-28)12-14-31(15-13-29)24(33)9-8-19-4-2-5-20(30)16-19/h2-7,16,22,26,32H,8-15,17-18H2,1H3,(H,34,35)/t22-,26+,28+/m1/s1
InChIKeyJTPXPQNUAMPYJB-ZEZZXZOMSA-N
XLogP4.87
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?
The IUPAC name of 3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid (CID 110161114) is 3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid.
What is the SMILES notation for 3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?
The canonical SMILES for 3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid is C[C@@]1(CCC(=O)O)Oc2c(O)cccc2[C@@H]2OCC3(CCN(C(=O)CCc4cccc(F)c4)CC3)C[C@H]21.
What is the InChIKey of 3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?
The InChIKey is JTPXPQNUAMPYJB-ZEZZXZOMSA-N. The full InChI is InChI=1S/C29H34FNO6/c1-28(11-10-25(34)35)22-17-29(18-36-26(22)21-6-3-7-23(32)27(21)37-28)12-14-31(15-13-29)24(33)9-8-19-4-2-5-20(30)16-19/h2-7,16,22,26,32H,8-15,17-18H2,1H3,(H,34,35)/t22-,26+,28+/m1/s1.
What are the key properties of 3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?
3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid has a molecular weight of 511.59 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid is sourced from PubChem (CID 110161114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).