(E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid

C27H31NO4 — CID 110166547

IUPAC(E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid
SMILESCC1(C)Oc2ccccc2[C@H]2OC[C@@]3(CCCN3Cc3ccc(/C=C/C(=O)O)cc3)C[C@@H]21
InChIInChI=1S/C27H31NO4/c1-26(2)22-16-27(18-31-25(22)21-6-3-4-7-23(21)32-26)14-5-15-28(27)17-20-10-8-19(9-11-20)12-13-24(29)30/h3-4,6-13,22,25H,5,14-18H2,1-2H3,(H,29,30)/b13-12+/t22-,25+,27+/m0/s1
InChIKeyDAEWRYRIIOAOLW-BDXKCPEYSA-N
MW433.55 g/mol
LogP5.07
Rot. Bonds4

About (E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 110166547) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID110166547
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid
SMILESCC1(C)Oc2ccccc2[C@H]2OC[C@@]3(CCCN3Cc3ccc(/C=C/C(=O)O)cc3)C[C@@H]21
InChIInChI=1S/C27H31NO4/c1-26(2)22-16-27(18-31-25(22)21-6-3-4-7-23(21)32-26)14-5-15-28(27)17-20-10-8-19(9-11-20)12-13-24(29)30/h3-4,6-13,22,25H,5,14-18H2,1-2H3,(H,29,30)/b13-12+/t22-,25+,27+/m0/s1
InChIKeyDAEWRYRIIOAOLW-BDXKCPEYSA-N
XLogP5.07
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid (CID 110166547) is (E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid is CC1(C)Oc2ccccc2[C@H]2OC[C@@]3(CCCN3Cc3ccc(/C=C/C(=O)O)cc3)C[C@@H]21.
What is the InChIKey of (E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is DAEWRYRIIOAOLW-BDXKCPEYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-26(2)22-16-27(18-31-25(22)21-6-3-4-7-23(21)32-26)14-5-15-28(27)17-20-10-8-19(9-11-20)12-13-24(29)30/h3-4,6-13,22,25H,5,14-18H2,1-2H3,(H,29,30)/b13-12+/t22-,25+,27+/m0/s1.
What are the key properties of (E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 433.55 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 110166547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).