[(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate

C18H24O8S — CID 45359499

IUPAC[(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate
SMILESCC1CCCC(O)CCC/C=C/c2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H24O8S/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(26-27(22,23)24)11-16(20)17(13)18(21)25-12/h3,7,10-12,14,19-20H,2,4-6,8-9H2,1H3,(H,22,23,24)/b7-3+
InChIKeyGGQQQXLRDPSYCR-XVNBXDOJSA-N
MW400.45 g/mol
LogP2.85
Rot. Bonds2

About [(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate

[(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate (PubChem CID 45359499) has the molecular formula C18H24O8S and a molecular weight of 400.45 g/mol. Its IUPAC name is [(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate
PubChem CID45359499
Molecular FormulaC18H24O8S
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name[(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate
SMILESCC1CCCC(O)CCC/C=C/c2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H24O8S/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(26-27(22,23)24)11-16(20)17(13)18(21)25-12/h3,7,10-12,14,19-20H,2,4-6,8-9H2,1H3,(H,22,23,24)/b7-3+
InChIKeyGGQQQXLRDPSYCR-XVNBXDOJSA-N
XLogP2.85
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate?
The IUPAC name of [(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate (CID 45359499) is [(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate.
What is the SMILES notation for [(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate?
The canonical SMILES for [(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate is CC1CCCC(O)CCC/C=C/c2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1.
What is the InChIKey of [(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate?
The InChIKey is GGQQQXLRDPSYCR-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H24O8S/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(26-27(22,23)24)11-16(20)17(13)18(21)25-12/h3,7,10-12,14,19-20H,2,4-6,8-9H2,1H3,(H,22,23,24)/b7-3+.
What are the key properties of [(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate?
[(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate has a molecular weight of 400.45 g/mol, XLogP of 2.85, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate is sourced from PubChem (CID 45359499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).