3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid

C32H40N2O13 — CID 162870616

About 3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid

3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid (PubChem CID 162870616) has the molecular formula C32H40N2O13 and a molecular weight of 660.67 g/mol. Its IUPAC name is 3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid
• PubChem CID: 162870616
• Molecular Formula: C32H40N2O13
• Molecular Weight: 660.67 g/mol
• Exact Mass: 660.25
• IUPAC Name: 3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OC)O[C@@H]1c3ccc(O[C@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCCCC3)[C@@H]21
• InChI: InChI=1S/C32H40N2O13/c1-41-17-9-8-16-21-25(45-26(16)27(17)42-2)15-7-6-14(12-18(15)47-32(21)10-4-3-5-11-32)43-31-24(40)22(38)23(39)28(46-31)29(30(33)34)44-20(37)13-19(35)36/h6-9,12,21-25,28-31,38-40H,3-5,10-11,13,33-34H2,1-2H3,(H,35,36)/t21-,22-,23-,24+,25+,28-,29-,31-/m0/s1
• InChIKey: QWRWGRSKRHMFHJ-MNYOQGISSA-N
• XLogP: 0.83
• TPSA: 231.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.67
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid (CID 162870616) is 3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)O[C@@H]1c3ccc(O[C@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCCCC3)[C@@H]21.

What is the InChIKey of 3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid?

The InChIKey is QWRWGRSKRHMFHJ-MNYOQGISSA-N. The full InChI is InChI=1S/C32H40N2O13/c1-41-17-9-8-16-21-25(45-26(16)27(17)42-2)15-7-6-14(12-18(15)47-32(21)10-4-3-5-11-32)43-31-24(40)22(38)23(39)28(46-31)29(30(33)34)44-20(37)13-19(35)36/h6-9,12,21-25,28-31,38-40H,3-5,10-11,13,33-34H2,1-2H3,(H,35,36)/t21-,22-,23-,24+,25+,28-,29-,31-/m0/s1.

What are the key properties of 3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid?

3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid has a molecular weight of 660.67 g/mol, XLogP of 0.83, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162870616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).