methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate

C27H28O15 — CID 101182498

About methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate

methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate (PubChem CID 101182498) has the molecular formula C27H28O15 and a molecular weight of 592.51 g/mol. Its IUPAC name is methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate
• PubChem CID: 101182498
• Molecular Formula: C27H28O15
• Molecular Weight: 592.51 g/mol
• Exact Mass: 592.14
• IUPAC Name: methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@@H]1O[C@@H]1[C@]21C=C(C(=O)c2ccc(O)c(OC)c2)C(=O)O1
• InChI: InChI=1S/C27H28O15/c1-36-13-5-9(3-4-12(13)29)17(30)10-6-27(42-24(10)35)16-15(21-22(27)40-21)11(23(34)37-2)8-38-25(16)41-26-20(33)19(32)18(31)14(7-28)39-26/h3-6,8,14-16,18-22,25-26,28-29,31-33H,7H2,1-2H3/t14-,15-,16-,18-,19+,20-,21+,22+,25+,26+,27+/m1/s1
• InChIKey: KAKHKTCZSFQJKF-BXFJKSMTSA-N
• XLogP: -1.95
• TPSA: 220.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.51
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate?

The IUPAC name of methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate (CID 101182498) is methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate.

What is the SMILES notation for methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate?

The canonical SMILES for methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@@H]1O[C@@H]1[C@]21C=C(C(=O)c2ccc(O)c(OC)c2)C(=O)O1.

What is the InChIKey of methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate?

The InChIKey is KAKHKTCZSFQJKF-BXFJKSMTSA-N. The full InChI is InChI=1S/C27H28O15/c1-36-13-5-9(3-4-12(13)29)17(30)10-6-27(42-24(10)35)16-15(21-22(27)40-21)11(23(34)37-2)8-38-25(16)41-26-20(33)19(32)18(31)14(7-28)39-26/h3-6,8,14-16,18-22,25-26,28-29,31-33H,7H2,1-2H3/t14-,15-,16-,18-,19+,20-,21+,22+,25+,26+,27+/m1/s1.

What are the key properties of methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate?

methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate has a molecular weight of 592.51 g/mol, XLogP of -1.95, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,4S,5S,6S,7S)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate is sourced from PubChem (CID 101182498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).