3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid

C29H41NO5 — CID 110161475

IUPAC3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
SMILESC[C@]1(CCC(=O)O)Oc2ccccc2[C@H]2OC[C@@]3(CCCN(C(=O)CCC4CCCCC4)C3)C[C@@H]21
InChIInChI=1S/C29H41NO5/c1-28(16-14-26(32)33)23-18-29(20-34-27(23)22-10-5-6-11-24(22)35-28)15-7-17-30(19-29)25(31)13-12-21-8-3-2-4-9-21/h5-6,10-11,21,23,27H,2-4,7-9,12-20H2,1H3,(H,32,33)/t23-,27+,28+,29-/m0/s1
InChIKeySTHQGUQAUHJMNC-QHGKVXFQSA-N
MW483.65 g/mol
LogP5.75
Rot. Bonds6

About 3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid

3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid (PubChem CID 110161475) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is 3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
PubChem CID110161475
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
SMILESC[C@]1(CCC(=O)O)Oc2ccccc2[C@H]2OC[C@@]3(CCCN(C(=O)CCC4CCCCC4)C3)C[C@@H]21
InChIInChI=1S/C29H41NO5/c1-28(16-14-26(32)33)23-18-29(20-34-27(23)22-10-5-6-11-24(22)35-28)15-7-17-30(19-29)25(31)13-12-21-8-3-2-4-9-21/h5-6,10-11,21,23,27H,2-4,7-9,12-20H2,1H3,(H,32,33)/t23-,27+,28+,29-/m0/s1
InChIKeySTHQGUQAUHJMNC-QHGKVXFQSA-N
XLogP5.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid?
The IUPAC name of 3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid (CID 110161475) is 3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid is C[C@]1(CCC(=O)O)Oc2ccccc2[C@H]2OC[C@@]3(CCCN(C(=O)CCC4CCCCC4)C3)C[C@@H]21.
What is the InChIKey of 3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid?
The InChIKey is STHQGUQAUHJMNC-QHGKVXFQSA-N. The full InChI is InChI=1S/C29H41NO5/c1-28(16-14-26(32)33)23-18-29(20-34-27(23)22-10-5-6-11-24(22)35-28)15-7-17-30(19-29)25(31)13-12-21-8-3-2-4-9-21/h5-6,10-11,21,23,27H,2-4,7-9,12-20H2,1H3,(H,32,33)/t23-,27+,28+,29-/m0/s1.
What are the key properties of 3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid?
3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid has a molecular weight of 483.65 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid is sourced from PubChem (CID 110161475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).