methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate

C11H18O7 — CID 44586862

IUPACmethyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H18O7/c1-17-8(13)4-2-3-6-9(14)11(16)10(15)7(5-12)18-6/h2,4,6-7,9-12,14-16H,3,5H2,1H3/b4-2+/t6-,7+,9-,10-,11+/m0/s1
InChIKeyKCBPFVCIEDLNTD-FVGWVXRFSA-N
MW262.26 g/mol
LogP-2.05
Rot. Bonds4

About methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate

methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate (PubChem CID 44586862) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate
PubChem CID44586862
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Namemethyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H18O7/c1-17-8(13)4-2-3-6-9(14)11(16)10(15)7(5-12)18-6/h2,4,6-7,9-12,14-16H,3,5H2,1H3/b4-2+/t6-,7+,9-,10-,11+/m0/s1
InChIKeyKCBPFVCIEDLNTD-FVGWVXRFSA-N
XLogP-2.05
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

13,17-epoxy-16-hydroxy macrolactin A
CID 56649386
(2S)-2-((1S)-1-hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one
CID 182201
Osmundalin
CID 5249536
15,17-epoxy-16-hydroxy macrolactin A
CID 56925801
Pectinolide C
CID 10038670
(1R,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 11260552
Cryptocaryol B
CID 54582082
Cryptocaryol D
CID 54583047
Cryptocaryol E
CID 54585961
Cryptocaryol A
CID 54586900
Cryptocaryol C
CID 54586934
(2S)-2-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
CID 10933277

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate (CID 44586862) is methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate is COC(=O)/C=C/C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate?
The InChIKey is KCBPFVCIEDLNTD-FVGWVXRFSA-N. The full InChI is InChI=1S/C11H18O7/c1-17-8(13)4-2-3-6-9(14)11(16)10(15)7(5-12)18-6/h2,4,6-7,9-12,14-16H,3,5H2,1H3/b4-2+/t6-,7+,9-,10-,11+/m0/s1.
What are the key properties of methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate?
methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate has a molecular weight of 262.26 g/mol, XLogP of -2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoate is sourced from PubChem (CID 44586862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).