6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one

C17H26O6 — CID 54685136

IUPAC6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one
SMILESCC[C@H](C)[C@H](O)/C(C)=C/[C@](C)(O)c1oc(=O)c(C)c(O)c1CO
InChIInChI=1S/C17H26O6/c1-6-9(2)13(19)10(3)7-17(5,22)15-12(8-18)14(20)11(4)16(21)23-15/h7,9,13,18-20,22H,6,8H2,1-5H3/b10-7+/t9-,13-,17-/m0/s1
InChIKeyHVGOTNBMFWSXLX-ALMLBBPJSA-N
MW326.39 g/mol
LogP1.71
Rot. Bonds6

About 6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one

6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one (PubChem CID 54685136) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is 6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one
PubChem CID54685136
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one
SMILESCC[C@H](C)[C@H](O)/C(C)=C/[C@](C)(O)c1oc(=O)c(C)c(O)c1CO
InChIInChI=1S/C17H26O6/c1-6-9(2)13(19)10(3)7-17(5,22)15-12(8-18)14(20)11(4)16(21)23-15/h7,9,13,18-20,22H,6,8H2,1-5H3/b10-7+/t9-,13-,17-/m0/s1
InChIKeyHVGOTNBMFWSXLX-ALMLBBPJSA-N
XLogP1.71
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one with MolForge

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Related Compounds

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CID 5468405
6-[8-(3,4-Dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
CID 293275
Chaxalactin B
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ACRL Toxin II
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4-Epi-citreoviridin
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(2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 6442150
6-[(1E,3E,5E,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
CID 5375783
Chaxalactin C
CID 54671553
5-Epi-citreoviridin
CID 71460626
6-[(1E,3E,5E,7E)-8-[(2R,3S,4S,5S)-3,4-Dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
CID 12303281
Salinipyrone A
CID 54733173

Frequently Asked Questions

What is the IUPAC name of 6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one?
The IUPAC name of 6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one (CID 54685136) is 6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one.
What is the SMILES notation for 6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one?
The canonical SMILES for 6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one is CC[C@H](C)[C@H](O)/C(C)=C/[C@](C)(O)c1oc(=O)c(C)c(O)c1CO.
What is the InChIKey of 6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one?
The InChIKey is HVGOTNBMFWSXLX-ALMLBBPJSA-N. The full InChI is InChI=1S/C17H26O6/c1-6-9(2)13(19)10(3)7-17(5,22)15-12(8-18)14(20)11(4)16(21)23-15/h7,9,13,18-20,22H,6,8H2,1-5H3/b10-7+/t9-,13-,17-/m0/s1.
What are the key properties of 6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one?
6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one has a molecular weight of 326.39 g/mol, XLogP of 1.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E,2S,5S,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one is sourced from PubChem (CID 54685136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).