methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate

C9H16O7 — CID 10977424

IUPACmethyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O7/c1-16-7(13)3-2-5(11)8(14)9(15)6(12)4-10/h2-3,5-6,8-12,14-15H,4H2,1H3/b3-2+/t5-,6+,8+,9-/m0/s1
InChIKeyGSNBCZYZEUPBGC-PJKCDPHYSA-N
MW236.22 g/mol
LogP-2.85
Rot. Bonds6

About methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate

methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate (PubChem CID 10977424) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
PubChem CID10977424
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Namemethyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O7/c1-16-7(13)3-2-5(11)8(14)9(15)6(12)4-10/h2-3,5-6,8-12,14-15H,4H2,1H3/b3-2+/t5-,6+,8+,9-/m0/s1
InChIKeyGSNBCZYZEUPBGC-PJKCDPHYSA-N
XLogP-2.85
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate
CID 11808995
methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate
CID 135024558
1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate
CID 175130372
benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
CID 11773643
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 159896498
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate?
The IUPAC name of methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate (CID 10977424) is methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate.
What is the SMILES notation for methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate?
The canonical SMILES for methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate is COC(=O)/C=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate?
The InChIKey is GSNBCZYZEUPBGC-PJKCDPHYSA-N. The full InChI is InChI=1S/C9H16O7/c1-16-7(13)3-2-5(11)8(14)9(15)6(12)4-10/h2-3,5-6,8-12,14-15H,4H2,1H3/b3-2+/t5-,6+,8+,9-/m0/s1.
What are the key properties of methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate?
methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate has a molecular weight of 236.22 g/mol, XLogP of -2.85, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate is sourced from PubChem (CID 10977424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).