3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid

C27H37NO7 — CID 110167478

IUPAC3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid
SMILESCCOc1cccc2c1O[C@](C)(CCC(=O)O)[C@H]1C[C@]3(CO[C@H]21)CN(C(=O)CC1CCC1)CCO3
InChIInChI=1S/C27H37NO7/c1-3-32-21-9-5-8-19-24-20(26(2,35-25(19)21)11-10-23(30)31)15-27(17-33-24)16-28(12-13-34-27)22(29)14-18-6-4-7-18/h5,8-9,18,20,24H,3-4,6-7,10-17H2,1-2H3,(H,30,31)/t20-,24+,26+,27+/m0/s1
InChIKeyTZVOMQQIIGEHIF-JGNOEWDTSA-N
MW487.59 g/mol
LogP3.97
Rot. Bonds7

About 3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid

3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid (PubChem CID 110167478) has the molecular formula C27H37NO7 and a molecular weight of 487.59 g/mol. Its IUPAC name is 3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid
PubChem CID110167478
Molecular FormulaC27H37NO7
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid
SMILESCCOc1cccc2c1O[C@](C)(CCC(=O)O)[C@H]1C[C@]3(CO[C@H]21)CN(C(=O)CC1CCC1)CCO3
InChIInChI=1S/C27H37NO7/c1-3-32-21-9-5-8-19-24-20(26(2,35-25(19)21)11-10-23(30)31)15-27(17-33-24)16-28(12-13-34-27)22(29)14-18-6-4-7-18/h5,8-9,18,20,24H,3-4,6-7,10-17H2,1-2H3,(H,30,31)/t20-,24+,26+,27+/m0/s1
InChIKeyTZVOMQQIIGEHIF-JGNOEWDTSA-N
XLogP3.97
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid?
The IUPAC name of 3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid (CID 110167478) is 3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid is CCOc1cccc2c1O[C@](C)(CCC(=O)O)[C@H]1C[C@]3(CO[C@H]21)CN(C(=O)CC1CCC1)CCO3.
What is the InChIKey of 3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid?
The InChIKey is TZVOMQQIIGEHIF-JGNOEWDTSA-N. The full InChI is InChI=1S/C27H37NO7/c1-3-32-21-9-5-8-19-24-20(26(2,35-25(19)21)11-10-23(30)31)15-27(17-33-24)16-28(12-13-34-27)22(29)14-18-6-4-7-18/h5,8-9,18,20,24H,3-4,6-7,10-17H2,1-2H3,(H,30,31)/t20-,24+,26+,27+/m0/s1.
What are the key properties of 3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid?
3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid has a molecular weight of 487.59 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid is sourced from PubChem (CID 110167478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).