(3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal

C37H74O22 — CID 160710477

IUPAC(3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal
SMILESCC(C(O)C=O)C(O)C(O)CO.CCC1CC(O)C(O)C(C)C1C.COC1OC(CO)C(C)C(O)C1O.OCC(O)C(O)C(O)C(O)CO.O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C10H20O2.C8H16O5.C7H14O5.C6H14O6.C6H10O4/c1-4-8-5-9(11)10(12)7(3)6(8)2;1-4-5(3-9)13-8(12-2)7(11)6(4)10;1-4(5(10)2-8)7(12)6(11)3-9;7-1-3(9)5(11)6(12)4(10)2-8;7-3-1-9-6-4(8)2-10-5(3)6/h6-12H,4-5H2,1-3H3;4-11H,3H2,1-2H3;2,4-7,9-12H,3H2,1H3;3-12H,1-2H2;3-8H,1-2H2/t;;;;3-,4-,5-,6-/m....1/s1
InChIKeyRRUFHXIMAKNCGG-ZXPBUVPASA-N
MW870.98 g/mol
LogP-7.07
Rot. Bonds13

About (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal

(3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal (PubChem CID 160710477) has the molecular formula C37H74O22 and a molecular weight of 870.98 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal
PubChem CID160710477
Molecular FormulaC37H74O22
Molecular Weight870.98 g/mol
Exact Mass870.47
IUPAC Name(3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal
SMILESCC(C(O)C=O)C(O)C(O)CO.CCC1CC(O)C(O)C(C)C1C.COC1OC(CO)C(C)C(O)C1O.OCC(O)C(O)C(O)C(O)CO.O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C10H20O2.C8H16O5.C7H14O5.C6H14O6.C6H10O4/c1-4-8-5-9(11)10(12)7(3)6(8)2;1-4-5(3-9)13-8(12-2)7(11)6(4)10;1-4(5(10)2-8)7(12)6(11)3-9;7-1-3(9)5(11)6(12)4(10)2-8;7-3-1-9-6-4(8)2-10-5(3)6/h6-12H,4-5H2,1-3H3;4-11H,3H2,1-2H3;2,4-7,9-12H,3H2,1H3;3-12H,1-2H2;3-8H,1-2H2/t;;;;3-,4-,5-,6-/m....1/s1
InChIKeyRRUFHXIMAKNCGG-ZXPBUVPASA-N
XLogP-7.07
TPSA397.90 Ų
H-Bond Donors17
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.98
LogP ≤ 5-7.07
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal with MolForge

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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;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal?
The IUPAC name of (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal (CID 160710477) is (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal.
What is the SMILES notation for (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal?
The canonical SMILES for (3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal is CC(C(O)C=O)C(O)C(O)CO.CCC1CC(O)C(O)C(C)C1C.COC1OC(CO)C(C)C(O)C1O.OCC(O)C(O)C(O)C(O)CO.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;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal?
The InChIKey is RRUFHXIMAKNCGG-ZXPBUVPASA-N. The full InChI is InChI=1S/C10H20O2.C8H16O5.C7H14O5.C6H14O6.C6H10O4/c1-4-8-5-9(11)10(12)7(3)6(8)2;1-4-5(3-9)13-8(12-2)7(11)6(4)10;1-4(5(10)2-8)7(12)6(11)3-9;7-1-3(9)5(11)6(12)4(10)2-8;7-3-1-9-6-4(8)2-10-5(3)6/h6-12H,4-5H2,1-3H3;4-11H,3H2,1-2H3;2,4-7,9-12H,3H2,1H3;3-12H,1-2H2;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;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal?
(3R,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal has a molecular weight of 870.98 g/mol, XLogP of -7.07, 13 rotatable bonds, 17 hydrogen bond donors, and 22 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;5-ethyl-3,4-dimethylcyclohexane-1,2-diol;hexane-1,2,3,4,5,6-hexol;6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol;2,4,5,6-tetrahydroxy-3-methylhexanal is sourced from PubChem (CID 160710477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).