(3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal

C32H64O27 — CID 160718616

About (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal

(3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 160718616) has the molecular formula C32H64O27 and a molecular weight of 880.84 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 160718616
• Molecular Formula: C32H64O27
• Molecular Weight: 880.84 g/mol
• Exact Mass: 880.36
• IUPAC Name: (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal
• SMILES: COC1OC(CO)C(C)C(O)C1O.O=CC(O)C(O)C(O)C(O)CO.OCC(O)C(O)C(O)C(O)CO.OCC1OC(O)C(O)C(O)C1O.O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
• InChI: InChI=1S/C8H16O5.C6H12O6.C6H14O6.C6H12O6.C6H10O4/c1-4-5(3-9)13-8(12-2)7(11)6(4)10;7-1-2-3(8)4(9)5(10)6(11)12-2;2*7-1-3(9)5(11)6(12)4(10)2-8;7-3-1-9-6-4(8)2-10-5(3)6/h4-11H,3H2,1-2H3;2-11H,1H2;3-12H,1-2H2;1,3-6,8-12H,2H2;3-8H,1-2H2/t;;;;3-,4-,5-,6-/m....1/s1
• InChIKey: RSUMNBQCPZNGMU-ZXPBUVPASA-N
• XLogP: -12.97
• TPSA: 488.05 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.84
LogP ≤ 5	-12.97
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal?

The IUPAC name of (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal (CID 160718616) is (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal.

What is the SMILES notation for (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal?

The canonical SMILES for (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal is COC1OC(CO)C(C)C(O)C1O.O=CC(O)C(O)C(O)C(O)CO.OCC(O)C(O)C(O)C(O)CO.OCC1OC(O)C(O)C(O)C1O.O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O.

What is the InChIKey of (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal?

The InChIKey is RSUMNBQCPZNGMU-ZXPBUVPASA-N. The full InChI is InChI=1S/C8H16O5.C6H12O6.C6H14O6.C6H12O6.C6H10O4/c1-4-5(3-9)13-8(12-2)7(11)6(4)10;7-1-2-3(8)4(9)5(10)6(11)12-2;2*7-1-3(9)5(11)6(12)4(10)2-8;7-3-1-9-6-4(8)2-10-5(3)6/h4-11H,3H2,1-2H3;2-11H,1H2;3-12H,1-2H2;1,3-6,8-12H,2H2;3-8H,1-2H2/t;;;;3-,4-,5-,6-/m....1/s1.

What are the key properties of (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal?

(3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 880.84 g/mol, XLogP of -12.97, 13 rotatable bonds, 21 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 160718616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).