[(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate

C12H20O8 — CID 155663811

IUPAC[(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate
SMILES[2H]C(CC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(=O)C(=C)C
InChIInChI=1S/C12H20O8/c1-6(2)12(19)20-4-3-7(14)9(16)11(18)10(17)8(15)5-13/h8-11,13,15-18H,1,3-5H2,2H3/t8-,9-,10-,11-/m1/s1/i4D/t4?,8-,9-,10-,11-
InChIKeyCXMFKFPMMHFLBS-ITXZTHKZSA-N
MW293.29 g/mol
LogP-2.50
Rot. Bonds9

About [(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate

[(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate (PubChem CID 155663811) has the molecular formula C12H20O8 and a molecular weight of 293.29 g/mol. Its IUPAC name is [(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate
PubChem CID155663811
Molecular FormulaC12H20O8
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name[(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate
SMILES[2H]C(CC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(=O)C(=C)C
InChIInChI=1S/C12H20O8/c1-6(2)12(19)20-4-3-7(14)9(16)11(18)10(17)8(15)5-13/h8-11,13,15-18H,1,3-5H2,2H3/t8-,9-,10-,11-/m1/s1/i4D/t4?,8-,9-,10-,11-
InChIKeyCXMFKFPMMHFLBS-ITXZTHKZSA-N
XLogP-2.50
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 5-2.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enoyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139489629
[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate
CID 87643984
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
(6R,7S,8S,9R)-6,7,8,9,10-pentahydroxydecan-5-one
CID 139765419
2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 102267142
(2R,3R,4S,5R)-8-deuterio-1,2,3,4,5-pentahydroxypentadecan-6-one
CID 140874545
(4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one
CID 140968253
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
(2R,3R,4S,5R)-14-deuterio-1,2,3,4,5-pentahydroxytetradecan-6-one
CID 141214984
(2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 164775554

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate?
The IUPAC name of [(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate (CID 155663811) is [(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate?
The canonical SMILES for [(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate is [2H]C(CC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(=O)C(=C)C.
What is the InChIKey of [(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate?
The InChIKey is CXMFKFPMMHFLBS-ITXZTHKZSA-N. The full InChI is InChI=1S/C12H20O8/c1-6(2)12(19)20-4-3-7(14)9(16)11(18)10(17)8(15)5-13/h8-11,13,15-18H,1,3-5H2,2H3/t8-,9-,10-,11-/m1/s1/i4D/t4?,8-,9-,10-,11-.
What are the key properties of [(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate?
[(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate has a molecular weight of 293.29 g/mol, XLogP of -2.50, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155663811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).