4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide

C25H33NO6 — CID 161375855

IUPAC4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide
SMILESCO[C@@H]1[C@H](NC(=O)c2ccc(C(=O)CO)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C25H33NO6/c1-15(2)5-10-20-24(3,32-20)22-21(30-4)18(11-12-25(22)14-31-25)26-23(29)17-8-6-16(7-9-17)19(28)13-27/h5-9,18,20-22,27H,10-14H2,1-4H3,(H,26,29)/t18-,20-,21-,22-,24-,25+/m1/s1
InChIKeyZKMWBBDGMOVGQV-UFCIOYGESA-N
MW443.54 g/mol
LogP2.67
Rot. Bonds8

About 4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide

4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide (PubChem CID 161375855) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide.

Molecular Properties

Compound Name4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide
PubChem CID161375855
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide
SMILESCO[C@@H]1[C@H](NC(=O)c2ccc(C(=O)CO)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C25H33NO6/c1-15(2)5-10-20-24(3,32-20)22-21(30-4)18(11-12-25(22)14-31-25)26-23(29)17-8-6-16(7-9-17)19(28)13-27/h5-9,18,20-22,27H,10-14H2,1-4H3,(H,26,29)/t18-,20-,21-,22-,24-,25+/m1/s1
InChIKeyZKMWBBDGMOVGQV-UFCIOYGESA-N
XLogP2.67
TPSA100.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide?
The IUPAC name of 4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide (CID 161375855) is 4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide.
What is the SMILES notation for 4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide?
The canonical SMILES for 4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide is CO[C@@H]1[C@H](NC(=O)c2ccc(C(=O)CO)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of 4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide?
The InChIKey is ZKMWBBDGMOVGQV-UFCIOYGESA-N. The full InChI is InChI=1S/C25H33NO6/c1-15(2)5-10-20-24(3,32-20)22-21(30-4)18(11-12-25(22)14-31-25)26-23(29)17-8-6-16(7-9-17)19(28)13-27/h5-9,18,20-22,27H,10-14H2,1-4H3,(H,26,29)/t18-,20-,21-,22-,24-,25+/m1/s1.
What are the key properties of 4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide?
4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide has a molecular weight of 443.54 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyacetyl)-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]benzamide is sourced from PubChem (CID 161375855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).