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

C26H37NO7 — CID 155988196

IUPAC3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[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)CC(C)C)CCO3
InChIInChI=1S/C26H37NO7/c1-5-31-20-8-6-7-18-23-19(25(4,34-24(18)20)10-9-22(29)30)14-26(16-32-23)15-27(11-12-33-26)21(28)13-17(2)3/h6-8,17,19,23H,5,9-16H2,1-4H3,(H,29,30)/t19-,23+,25+,26+/m0/s1
InChIKeyVTYIMSZYOXGDFP-JNXIGMILSA-N
MW475.58 g/mol
LogP3.82
Rot. Bonds7

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

3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid (PubChem CID 155988196) has the molecular formula C26H37NO7 and a molecular weight of 475.58 g/mol. Its IUPAC name is 3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid
PubChem CID155988196
Molecular FormulaC26H37NO7
Molecular Weight475.58 g/mol
Exact Mass475.26
IUPAC Name3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[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)CC(C)C)CCO3
InChIInChI=1S/C26H37NO7/c1-5-31-20-8-6-7-18-23-19(25(4,34-24(18)20)10-9-22(29)30)14-26(16-32-23)15-27(11-12-33-26)21(28)13-17(2)3/h6-8,17,19,23H,5,9-16H2,1-4H3,(H,29,30)/t19-,23+,25+,26+/m0/s1
InChIKeyVTYIMSZYOXGDFP-JNXIGMILSA-N
XLogP3.82
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[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)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[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)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid (CID 155988196) is 3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[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)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[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)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[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)CC(C)C)CCO3.
What is the InChIKey of 3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid?
The InChIKey is VTYIMSZYOXGDFP-JNXIGMILSA-N. The full InChI is InChI=1S/C26H37NO7/c1-5-31-20-8-6-7-18-23-19(25(4,34-24(18)20)10-9-22(29)30)14-26(16-32-23)15-27(11-12-33-26)21(28)13-17(2)3/h6-8,17,19,23H,5,9-16H2,1-4H3,(H,29,30)/t19-,23+,25+,26+/m0/s1.
What are the key properties of 3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid?
3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid has a molecular weight of 475.58 g/mol, XLogP of 3.82, 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)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid is sourced from PubChem (CID 155988196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).