(3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one

C14H17NO7 — CID 44606625

IUPAC(3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one
SMILESO=C(CC1OCCCO1)[C@@H](O)[C@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO7/c16-11(8-12-21-6-3-7-22-12)14(18)13(17)9-4-1-2-5-10(9)15(19)20/h1-2,4-5,12-14,17-18H,3,6-8H2/t13-,14-/m1/s1
InChIKeyXKDHJOTVABNKFE-ZIAGYGMSSA-N
MW311.29 g/mol
LogP0.71
Rot. Bonds6

About (3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one

(3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one (PubChem CID 44606625) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is (3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name(3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one
PubChem CID44606625
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name(3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one
SMILESO=C(CC1OCCCO1)[C@@H](O)[C@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO7/c16-11(8-12-21-6-3-7-22-12)14(18)13(17)9-4-1-2-5-10(9)15(19)20/h1-2,4-5,12-14,17-18H,3,6-8H2/t13-,14-/m1/s1
InChIKeyXKDHJOTVABNKFE-ZIAGYGMSSA-N
XLogP0.71
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one?
The IUPAC name of (3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one (CID 44606625) is (3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one.
What is the SMILES notation for (3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one?
The canonical SMILES for (3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one is O=C(CC1OCCCO1)[C@@H](O)[C@H](O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one?
The InChIKey is XKDHJOTVABNKFE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H17NO7/c16-11(8-12-21-6-3-7-22-12)14(18)13(17)9-4-1-2-5-10(9)15(19)20/h1-2,4-5,12-14,17-18H,3,6-8H2/t13-,14-/m1/s1.
What are the key properties of (3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one?
(3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one has a molecular weight of 311.29 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1,3-dioxan-2-yl)-3,4-dihydroxy-4-(2-nitrophenyl)butan-2-one is sourced from PubChem (CID 44606625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).