(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane

C40H60Cl2O13 — CID 160544734

IUPAC(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane
SMILESC.CCCCCCOc1ccc(C(=O)O)cc1.CCCCCCOc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)cc1.ClCCl.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C19H26O6.C13H18O3.C6H10O4.CH2Cl2.CH4/c1-2-3-4-5-10-22-14-8-6-13(7-9-14)19(21)25-16-12-24-17-15(20)11-23-18(16)17;1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15;7-3-1-9-6-4(8)2-10-5(3)6;2-1-3;/h6-9,15-18,20H,2-5,10-12H2,1H3;6-9H,2-5,10H2,1H3,(H,14,15);3-8H,1-2H2;1H2;1H4/t15-,16+,17+,18+;;3-,4+,5-,6-;;/m0.1../s1
InChIKeyQXGSLODTDSURBT-IZWUMDMOSA-N
MW819.81 g/mol
LogP6.24
Rot. Bonds15

About (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane

(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane (PubChem CID 160544734) has the molecular formula C40H60Cl2O13 and a molecular weight of 819.81 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane
PubChem CID160544734
Molecular FormulaC40H60Cl2O13
Molecular Weight819.81 g/mol
Exact Mass818.34
IUPAC Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane
SMILESC.CCCCCCOc1ccc(C(=O)O)cc1.CCCCCCOc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)cc1.ClCCl.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C19H26O6.C13H18O3.C6H10O4.CH2Cl2.CH4/c1-2-3-4-5-10-22-14-8-6-13(7-9-14)19(21)25-16-12-24-17-15(20)11-23-18(16)17;1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15;7-3-1-9-6-4(8)2-10-5(3)6;2-1-3;/h6-9,15-18,20H,2-5,10-12H2,1H3;6-9H,2-5,10H2,1H3,(H,14,15);3-8H,1-2H2;1H2;1H4/t15-,16+,17+,18+;;3-,4+,5-,6-;;/m0.1../s1
InChIKeyQXGSLODTDSURBT-IZWUMDMOSA-N
XLogP6.24
TPSA179.67 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.81
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane with MolForge

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Related Compounds

(3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid
CID 161022989
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate
CID 25129488
(3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 159467219
ethane;4-octoxybenzoic acid
CID 144740890
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
[(3R,3aR,6R,6aR)-6-[3-[(4-hexoxyphenyl)diazenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-[(4-hexoxyphenyl)diazenyl]benzoate
CID 102353302
[(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
CID 135244375
3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid
CID 20727104
[6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate
CID 67129481
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
[(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane
CID 159422560

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane?
The IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane (CID 160544734) is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane.
What is the SMILES notation for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane?
The canonical SMILES for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane is C.CCCCCCOc1ccc(C(=O)O)cc1.CCCCCCOc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)cc1.ClCCl.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane?
The InChIKey is QXGSLODTDSURBT-IZWUMDMOSA-N. The full InChI is InChI=1S/C19H26O6.C13H18O3.C6H10O4.CH2Cl2.CH4/c1-2-3-4-5-10-22-14-8-6-13(7-9-14)19(21)25-16-12-24-17-15(20)11-23-18(16)17;1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15;7-3-1-9-6-4(8)2-10-5(3)6;2-1-3;/h6-9,15-18,20H,2-5,10-12H2,1H3;6-9H,2-5,10H2,1H3,(H,14,15);3-8H,1-2H2;1H2;1H4/t15-,16+,17+,18+;;3-,4+,5-,6-;;/m0.1../s1.
What are the key properties of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane?
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane has a molecular weight of 819.81 g/mol, XLogP of 6.24, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane is sourced from PubChem (CID 160544734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).