methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

C43H68O12 — CID 158597699

IUPACmethane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESC.C.CCCCCC(=O)c1occc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC.CCCCCC(=O)c1occc1/C=C/[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC
InChIInChI=1S/C22H32O6.C19H28O6.2CH4/c1-5-6-7-9-17(23)21-16(14-15-26-21)12-13-19-18(27-22(2,3)28-19)10-8-11-20(24)25-4;1-3-4-5-7-17(22)19-14(12-13-25-19)10-11-16(21)15(20)8-6-9-18(23)24-2;;/h12-15,18-19H,5-11H2,1-4H3;10-13,15-16,20-21H,3-9H2,1-2H3;2*1H4/b13-12+;11-10+;;/t18-,19+;15-,16+;;/m00../s1
InChIKeyHVFXRQNHDDCPGC-PUFVDESVSA-N
MW777.00 g/mol
LogP9.31
Rot. Bonds23

About methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 158597699) has the molecular formula C43H68O12 and a molecular weight of 777.00 g/mol. Its IUPAC name is methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
PubChem CID158597699
Molecular FormulaC43H68O12
Molecular Weight777.00 g/mol
Exact Mass776.47
IUPAC Namemethane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESC.C.CCCCCC(=O)c1occc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC.CCCCCC(=O)c1occc1/C=C/[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC
InChIInChI=1S/C22H32O6.C19H28O6.2CH4/c1-5-6-7-9-17(23)21-16(14-15-26-21)12-13-19-18(27-22(2,3)28-19)10-8-11-20(24)25-4;1-3-4-5-7-17(22)19-14(12-13-25-19)10-11-16(21)15(20)8-6-9-18(23)24-2;;/h12-15,18-19H,5-11H2,1-4H3;10-13,15-16,20-21H,3-9H2,1-2H3;2*1H4/b13-12+;11-10+;;/t18-,19+;15-,16+;;/m00../s1
InChIKeyHVFXRQNHDDCPGC-PUFVDESVSA-N
XLogP9.31
TPSA171.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.00
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate with MolForge

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Related Compounds

methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 134275844
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 134275807
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate
CID 46830367
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate
CID 66735812
ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 155000484
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate
CID 134275761

Frequently Asked Questions

What is the IUPAC name of methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 158597699) is methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is C.C.CCCCCC(=O)c1occc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC.CCCCCC(=O)c1occc1/C=C/[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC.
What is the InChIKey of methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is HVFXRQNHDDCPGC-PUFVDESVSA-N. The full InChI is InChI=1S/C22H32O6.C19H28O6.2CH4/c1-5-6-7-9-17(23)21-16(14-15-26-21)12-13-19-18(27-22(2,3)28-19)10-8-11-20(24)25-4;1-3-4-5-7-17(22)19-14(12-13-25-19)10-11-16(21)15(20)8-6-9-18(23)24-2;;/h12-15,18-19H,5-11H2,1-4H3;10-13,15-16,20-21H,3-9H2,1-2H3;2*1H4/b13-12+;11-10+;;/t18-,19+;15-,16+;;/m00../s1.
What are the key properties of methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 777.00 g/mol, XLogP of 9.31, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 158597699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).