methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

C30H32O14 — CID 162979573

About methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (PubChem CID 162979573) has the molecular formula C30H32O14 and a molecular weight of 616.57 g/mol. Its IUPAC name is methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
• PubChem CID: 162979573
• Molecular Formula: C30H32O14
• Molecular Weight: 616.57 g/mol
• Exact Mass: 616.18
• IUPAC Name: methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-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]1C=C[C@@]21C=C([C@H](C)OC(=O)C=Cc2ccc(O)cc2)C(=O)O1
• InChI: InChI=1S/C30H32O14/c1-14(41-21(33)8-5-15-3-6-16(32)7-4-15)18-11-30(44-27(18)38)10-9-17-19(26(37)39-2)13-40-28(22(17)30)43-29-25(36)24(35)23(34)20(12-31)42-29/h3-11,13-14,17,20,22-25,28-29,31-32,34-36H,12H2,1-2H3/t14-,17+,20+,22+,23+,24-,25+,28+,29+,30+/m0/s1
• InChIKey: WBCMGDNFDRNGGZ-ACNVUDSMSA-N
• XLogP: -0.41
• TPSA: 207.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.57
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?

The IUPAC name of methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (CID 162979573) is methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.

What is the SMILES notation for methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?

The canonical SMILES for methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-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]1C=C[C@@]21C=C([C@H](C)OC(=O)C=Cc2ccc(O)cc2)C(=O)O1.

What is the InChIKey of methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?

The InChIKey is WBCMGDNFDRNGGZ-ACNVUDSMSA-N. The full InChI is InChI=1S/C30H32O14/c1-14(41-21(33)8-5-15-3-6-16(32)7-4-15)18-11-30(44-27(18)38)10-9-17-19(26(37)39-2)13-40-28(22(17)30)43-29-25(36)24(35)23(34)20(12-31)42-29/h3-11,13-14,17,20,22-25,28-29,31-32,34-36H,12H2,1-2H3/t14-,17+,20+,22+,23+,24-,25+,28+,29+,30+/m0/s1.

What are the key properties of methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?

methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate has a molecular weight of 616.57 g/mol, XLogP of -0.41, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is sourced from PubChem (CID 162979573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).