methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate

C31H34O13 — CID 163190642

About methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate

methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate (PubChem CID 163190642) has the molecular formula C31H34O13 and a molecular weight of 614.60 g/mol. Its IUPAC name is methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate
• PubChem CID: 163190642
• Molecular Formula: C31H34O13
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.20
• IUPAC Name: methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate
• SMILES: COC(=O)C1=CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1
• InChI: InChI=1S/C31H34O13/c1-15(41-23(34)10-5-16-3-6-17(33)7-4-16)20-13-31(44-29(20)39)12-11-18-19(28(38)40-2)8-9-21(24(18)31)42-30-27(37)26(36)25(35)22(14-32)43-30/h3-8,10-13,15,18,21-22,24-27,30,32-33,35-37H,9,14H2,1-2H3/b10-5+/t15-,18+,21+,22+,24+,25+,26-,27+,30+,31+/m0/s1
• InChIKey: UQODWLOBSWVVSA-QSWCXIBDSA-N
• XLogP: 0.05
• TPSA: 198.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.60
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate?

The IUPAC name of methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate (CID 163190642) is methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate.

What is the SMILES notation for methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate?

The canonical SMILES for methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate is COC(=O)C1=CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1.

What is the InChIKey of methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate?

The InChIKey is UQODWLOBSWVVSA-QSWCXIBDSA-N. The full InChI is InChI=1S/C31H34O13/c1-15(41-23(34)10-5-16-3-6-17(33)7-4-16)20-13-31(44-29(20)39)12-11-18-19(28(38)40-2)8-9-21(24(18)31)42-30-27(37)26(36)25(35)22(14-32)43-30/h3-8,10-13,15,18,21-22,24-27,30,32-33,35-37H,9,14H2,1-2H3/b10-5+/t15-,18+,21+,22+,24+,25+,26-,27+,30+,31+/m0/s1.

What are the key properties of methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate?

methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate has a molecular weight of 614.60 g/mol, XLogP of 0.05, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate is sourced from PubChem (CID 163190642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).