methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

C28H30O12 — CID 11157213

About methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (PubChem CID 11157213) has the molecular formula C28H30O12 and a molecular weight of 558.54 g/mol. Its IUPAC name is methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
• PubChem CID: 11157213
• Molecular Formula: C28H30O12
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.17
• IUPAC Name: methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[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]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=CC21C=C([C@H](C)O)C(=O)O1
• InChI: InChI=1S/C28H30O12/c1-13(29)16-10-28(40-24(16)33)9-8-15-17(23(32)34-2)11-35-26(19(15)28)39-27-21(31)20(30)22-18(37-27)12-36-25(38-22)14-6-4-3-5-7-14/h3-11,13,15,18-22,25-27,29-31H,12H2,1-2H3/t13-,15+,18+,19+,20+,21+,22+,25?,26+,27-,28?/m0/s1
• InChIKey: VBVCDOUORQKVRO-HTTARGHKSA-N
• XLogP: 0.38
• TPSA: 159.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?

The IUPAC name of methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (CID 11157213) is methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.

What is the SMILES notation for methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?

The canonical SMILES for methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[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]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=CC21C=C([C@H](C)O)C(=O)O1.

What is the InChIKey of methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?

The InChIKey is VBVCDOUORQKVRO-HTTARGHKSA-N. The full InChI is InChI=1S/C28H30O12/c1-13(29)16-10-28(40-24(16)33)9-8-15-17(23(32)34-2)11-35-26(19(15)28)39-27-21(31)20(30)22-18(37-27)12-36-25(38-22)14-6-4-3-5-7-14/h3-11,13,15,18-22,25-27,29-31H,12H2,1-2H3/t13-,15+,18+,19+,20+,21+,22+,25?,26+,27-,28?/m0/s1.

What are the key properties of methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?

methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate has a molecular weight of 558.54 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,4aS,7aS)-1-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is sourced from PubChem (CID 11157213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).