methyl (1S,2S,4S,5R,6S,7S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate

C28H30O15 — CID 70680257

About methyl (1S,2S,4S,5R,6S,7S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate

methyl (1S,2S,4S,5R,6S,7S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate (PubChem CID 70680257) has the molecular formula C28H30O15 and a molecular weight of 606.53 g/mol. Its IUPAC name is methyl (1S,2S,4S,5R,6S,7S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[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)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate
• PubChem CID: 70680257
• Molecular Formula: C28H30O15
• Molecular Weight: 606.53 g/mol
• Exact Mass: 606.16
• IUPAC Name: methyl (1S,2S,4S,5R,6S,7S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[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]2OC)[C@H]2[C@@H]1[C@@H]1O[C@@H]1[C@@]21C=C(C(=O)c2ccc(OC)c(O)c2)C(=O)O1
• InChI: InChI=1S/C28H30O15/c1-36-14-5-4-10(6-13(14)30)18(31)11-7-28(43-25(11)35)17-16(21-23(28)41-21)12(24(34)38-3)9-39-26(17)42-27-22(37-2)20(33)19(32)15(8-29)40-27/h4-7,9,15-17,19-23,26-27,29-30,32-33H,8H2,1-3H3/t15-,16-,17-,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1
• InChIKey: NUMSWUCLFNXPFE-WVQLPIEPSA-N
• XLogP: -1.30
• TPSA: 209.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	4
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,5R,6S,7S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[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)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate (CID 70680257) is methyl (1S,2S,4S,5R,6S,7S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[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)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[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)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[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]2OC)[C@H]2[C@@H]1[C@@H]1O[C@@H]1[C@@]21C=C(C(=O)c2ccc(OC)c(O)c2)C(=O)O1.

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

The InChIKey is NUMSWUCLFNXPFE-WVQLPIEPSA-N. The full InChI is InChI=1S/C28H30O15/c1-36-14-5-4-10(6-13(14)30)18(31)11-7-28(43-25(11)35)17-16(21-23(28)41-21)12(24(34)38-3)9-39-26(17)42-27-22(37-2)20(33)19(32)15(8-29)40-27/h4-7,9,15-17,19-23,26-27,29-30,32-33H,8H2,1-3H3/t15-,16-,17-,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1.

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

methyl (1S,2S,4S,5R,6S,7S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate has a molecular weight of 606.53 g/mol, XLogP of -1.30, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,4S,5R,6S,7S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate is sourced from PubChem (CID 70680257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).