N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide

C10H17NO7 — CID 171378058

IUPACN-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)C(C)=O)[C@@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C10H17NO7/c1-4(13)8(16)7(11-5(2)14)10(18)9(17)6(15)3-12/h6-7,9-10,12,15,17-18H,3H2,1-2H3,(H,11,14)/t6?,7-,9+,10+/m0/s1
InChIKeyUTAPKFZYGKIFPA-ZGFSTQBOSA-N
MW263.25 g/mol
LogP-3.28
Rot. Bonds7

About N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide

N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide (PubChem CID 171378058) has the molecular formula C10H17NO7 and a molecular weight of 263.25 g/mol. Its IUPAC name is N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide
PubChem CID171378058
Molecular FormulaC10H17NO7
Molecular Weight263.25 g/mol
Exact Mass263.10
IUPAC NameN-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)C(C)=O)[C@@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C10H17NO7/c1-4(13)8(16)7(11-5(2)14)10(18)9(17)6(15)3-12/h6-7,9-10,12,15,17-18H,3H2,1-2H3,(H,11,14)/t6?,7-,9+,10+/m0/s1
InChIKeyUTAPKFZYGKIFPA-ZGFSTQBOSA-N
XLogP-3.28
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-3.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoyl]phosphonic acid
CID 174741301
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate
CID 90098083
(4R,5R,6R,7R)-4-amino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 22816133
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid
CID 101270334
N-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxy-1-nitrohexan-2-yl]acetamide
CID 125027865
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
(2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid
CID 15548827

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide?
The IUPAC name of N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide (CID 171378058) is N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide.
What is the SMILES notation for N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide?
The canonical SMILES for N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide is CC(=O)N[C@@H](C(=O)C(C)=O)[C@@H](O)[C@H](O)C(O)CO.
What is the InChIKey of N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide?
The InChIKey is UTAPKFZYGKIFPA-ZGFSTQBOSA-N. The full InChI is InChI=1S/C10H17NO7/c1-4(13)8(16)7(11-5(2)14)10(18)9(17)6(15)3-12/h6-7,9-10,12,15,17-18H,3H2,1-2H3,(H,11,14)/t6?,7-,9+,10+/m0/s1.
What are the key properties of N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide?
N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide has a molecular weight of 263.25 g/mol, XLogP of -3.28, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide is sourced from PubChem (CID 171378058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).