methyl (1S,2S,4S,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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

C27H30O15 — CID 162858800

About methyl (1S,2S,4S,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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 162858800) has the molecular formula C27H30O15 and a molecular weight of 594.52 g/mol. Its IUPAC name is methyl (1S,2S,4S,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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: 162858800
• Molecular Formula: C27H30O15
• Molecular Weight: 594.52 g/mol
• Exact Mass: 594.16
• IUPAC Name: methyl (1S,2S,4S,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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@H](O)c2ccc(O)c(OC)c2)C(=O)O1
• InChI: InChI=1S/C27H30O15/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/h3-6,8,14-22,25-26,28-33H,7H2,1-2H3/t14-,15+,16+,17+,18-,19+,20-,21-,22-,25-,26+,27+/m0/s1
• InChIKey: YCKDJQYUDRMPHQ-MSHBQTAVSA-N
• XLogP: -2.10
• TPSA: 223.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.52
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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 162858800) is methyl (1S,2S,4S,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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@H](O)c2ccc(O)c(OC)c2)C(=O)O1.

What is the InChIKey of methyl (1S,2S,4S,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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 YCKDJQYUDRMPHQ-MSHBQTAVSA-N. The full InChI is InChI=1S/C27H30O15/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/h3-6,8,14-22,25-26,28-33H,7H2,1-2H3/t14-,15+,16+,17+,18-,19+,20-,21-,22-,25-,26+,27+/m0/s1.

What are the key properties of methyl (1S,2S,4S,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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 594.52 g/mol, XLogP of -2.10, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,4S,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-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 162858800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).