[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate

C31H46O12 — CID 162866591

About [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 162866591) has the molecular formula C31H46O12 and a molecular weight of 610.70 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate
• PubChem CID: 162866591
• Molecular Formula: C31H46O12
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.30
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate
• SMILES: CC1=C(CCc2ccoc2)[C@]2(C)CCC[C@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2CC1
• InChI: InChI=1S/C31H46O12/c1-16-5-8-21-30(2,18(16)7-6-17-9-12-39-14-17)10-4-11-31(21,3)29(38)43-28-26(24(36)23(35)20(13-32)41-28)42-27-25(37)22(34)19(33)15-40-27/h9,12,14,19-28,32-37H,4-8,10-11,13,15H2,1-3H3/t19-,20+,21+,22-,23+,24-,25-,26+,27+,28-,30-,31-/m0/s1
• InChIKey: MGFWZULLFYLVNO-ZHLHUHOESA-N
• XLogP: 0.94
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	6
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 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 162866591) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate is CC1=C(CCc2ccoc2)[C@]2(C)CCC[C@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2CC1.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate?

The InChIKey is MGFWZULLFYLVNO-ZHLHUHOESA-N. The full InChI is InChI=1S/C31H46O12/c1-16-5-8-21-30(2,18(16)7-6-17-9-12-39-14-17)10-4-11-31(21,3)29(38)43-28-26(24(36)23(35)20(13-32)41-28)42-27-25(37)22(34)19(33)15-40-27/h9,12,14,19-28,32-37H,4-8,10-11,13,15H2,1-3H3/t19-,20+,21+,22-,23+,24-,25-,26+,27+,28-,30-,31-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate?

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 610.70 g/mol, XLogP of 0.94, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (1S,4aR,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 162866591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).