tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate

C13H24O8 — CID 11808995

IUPACtert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H24O8/c1-13(2,3)21-9(17)5-4-7(15)10(18)12(20)11(19)8(16)6-14/h4-5,7-8,10-12,14-16,18-20H,6H2,1-3H3/b5-4+/t7-,8+,10-,11+,12+/m0/s1
InChIKeyYFSONGCTMDSKOW-QIDCELAISA-N
MW308.33 g/mol
LogP-2.32
Rot. Bonds7

About tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate

tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate (PubChem CID 11808995) has the molecular formula C13H24O8 and a molecular weight of 308.33 g/mol. Its IUPAC name is tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate
PubChem CID11808995
Molecular FormulaC13H24O8
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Nametert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H24O8/c1-13(2,3)21-9(17)5-4-7(15)10(18)12(20)11(19)8(16)6-14/h4-5,7-8,10-12,14-16,18-20H,6H2,1-3H3/b5-4+/t7-,8+,10-,11+,12+/m0/s1
InChIKeyYFSONGCTMDSKOW-QIDCELAISA-N
XLogP-2.32
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.33
LogP ≤ 5-2.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
CID 10977424
tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate
CID 102465329
tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate
CID 122373670
benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
CID 11773643
tert-butyl N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamate
CID 13034825
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate
CID 135066206
tert-butyl prop-2-enoate;propane-1,2-diol
CID 158874239
(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
CID 163728512
[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate
CID 122233464
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate?
The IUPAC name of tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate (CID 11808995) is tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate.
What is the SMILES notation for tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate?
The canonical SMILES for tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate is CC(C)(C)OC(=O)/C=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate?
The InChIKey is YFSONGCTMDSKOW-QIDCELAISA-N. The full InChI is InChI=1S/C13H24O8/c1-13(2,3)21-9(17)5-4-7(15)10(18)12(20)11(19)8(16)6-14/h4-5,7-8,10-12,14-16,18-20H,6H2,1-3H3/b5-4+/t7-,8+,10-,11+,12+/m0/s1.
What are the key properties of tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate?
tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate has a molecular weight of 308.33 g/mol, XLogP of -2.32, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate is sourced from PubChem (CID 11808995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).