methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C21H32O11 — CID 10766383

About methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 10766383) has the molecular formula C21H32O11 and a molecular weight of 460.48 g/mol. Its IUPAC name is methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 10766383
• Molecular Formula: C21H32O11
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.19
• IUPAC Name: methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: CCCCO[C@@H]1C=C(CO)[C@H]2[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)OC)[C@H]21
• InChI: InChI=1S/C21H32O11/c1-3-4-5-29-12-6-10(7-22)14-15(12)11(19(26)28-2)8-30-21(14)31-9-13-16(23)17(24)18(25)20(27)32-13/h6,8,12-18,20-25,27H,3-5,7,9H2,1-2H3/t12-,13-,14-,15+,16-,17+,18-,20-,21+/m1/s1
• InChIKey: AVVMCQQTDTWJCI-AVTOBRDMSA-N
• XLogP: -1.43
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 10766383) is methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CCCCO[C@@H]1C=C(CO)[C@H]2[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)OC)[C@H]21.

What is the InChIKey of methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is AVVMCQQTDTWJCI-AVTOBRDMSA-N. The full InChI is InChI=1S/C21H32O11/c1-3-4-5-29-12-6-10(7-22)14-15(12)11(19(26)28-2)8-30-21(14)31-9-13-16(23)17(24)18(25)20(27)32-13/h6,8,12-18,20-25,27H,3-5,7,9H2,1-2H3/t12-,13-,14-,15+,16-,17+,18-,20-,21+/m1/s1.

What are the key properties of methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 460.48 g/mol, XLogP of -1.43, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,4aS,5R,7aS)-5-butoxy-7-(hydroxymethyl)-1-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 10766383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).