tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate

C12H24O9 — CID 11404167

IUPACtert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate
SMILESCC(C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H24O9/c1-12(2,3)21-11(20)10(19)9(18)8(17)7(16)6(15)5(14)4-13/h5-10,13-19H,4H2,1-3H3/t5-,6+,7+,8-,9-,10+/m1/s1
InChIKeyBDFFJTKAHUXXFZ-RZOIJWCNSA-N
MW312.32 g/mol
LogP-3.51
Rot. Bonds7

About tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate

tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate (PubChem CID 11404167) has the molecular formula C12H24O9 and a molecular weight of 312.32 g/mol. Its IUPAC name is tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate
PubChem CID11404167
Molecular FormulaC12H24O9
Molecular Weight312.32 g/mol
Exact Mass312.14
IUPAC Nametert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate
SMILESCC(C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H24O9/c1-12(2,3)21-11(20)10(19)9(18)8(17)7(16)6(15)5(14)4-13/h5-10,13-19H,4H2,1-3H3/t5-,6+,7+,8-,9-,10+/m1/s1
InChIKeyBDFFJTKAHUXXFZ-RZOIJWCNSA-N
XLogP-3.51
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.32
LogP ≤ 5-3.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate with MolForge

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Related Compounds

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CID 175553
2,3-Dihydroxypropyl 5-hydroxydecanoate
CID 5463954
3-Deoxy-D-Manno-Octulosonic Acid
CID 119228
Polyglyceryl-3 Dicitrate/Stearate
CID 154824287
2-Keto-3-deoxyoctonate
CID 817
octanoyl-beta-D-glucuronide
CID 127448
3-deoxy-D-glycero-D-galacto-nonulosonic acid
CID 22833524
3,4-Dihydroxy-5-(1,2,3,4-tetrahydroxybutyl)oxolan-2-one
CID 219893
(2S,3R,5S)-(-)-2,3-dihydroxytetradecan-5-olide
CID 10801203
Pandangolide 1a
CID 11687387
alpha-D-Ko
CID 25113109
1,6-Diethyl hexarate
CID 228094

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate?
The IUPAC name of tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate (CID 11404167) is tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate.
What is the SMILES notation for tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate?
The canonical SMILES for tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate is CC(C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate?
The InChIKey is BDFFJTKAHUXXFZ-RZOIJWCNSA-N. The full InChI is InChI=1S/C12H24O9/c1-12(2,3)21-11(20)10(19)9(18)8(17)7(16)6(15)5(14)4-13/h5-10,13-19H,4H2,1-3H3/t5-,6+,7+,8-,9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate?
tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate has a molecular weight of 312.32 g/mol, XLogP of -3.51, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate is sourced from PubChem (CID 11404167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).