6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one

C22H39NO8 — CID 163051033

IUPAC6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one
SMILESCCC(O)C(C)(O)C1OC(=O)NC(C(C)CC(C)(O)C2OC(=O)C(C)C(O)C2C)C1C
InChIInChI=1S/C22H39NO8/c1-8-14(24)22(7,29)18-11(3)15(23-20(27)31-18)10(2)9-21(6,28)17-12(4)16(25)13(5)19(26)30-17/h10-18,24-25,28-29H,8-9H2,1-7H3,(H,23,27)
InChIKeyHARKVONMHYTZCW-UHFFFAOYSA-N
MW445.55 g/mol
LogP0.96
Rot. Bonds7

About 6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one

6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one (PubChem CID 163051033) has the molecular formula C22H39NO8 and a molecular weight of 445.55 g/mol. Its IUPAC name is 6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one
PubChem CID163051033
Molecular FormulaC22H39NO8
Molecular Weight445.55 g/mol
Exact Mass445.27
IUPAC Name6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one
SMILESCCC(O)C(C)(O)C1OC(=O)NC(C(C)CC(C)(O)C2OC(=O)C(C)C(O)C2C)C1C
InChIInChI=1S/C22H39NO8/c1-8-14(24)22(7,29)18-11(3)15(23-20(27)31-18)10(2)9-21(6,28)17-12(4)16(25)13(5)19(26)30-17/h10-18,24-25,28-29H,8-9H2,1-7H3,(H,23,27)
InChIKeyHARKVONMHYTZCW-UHFFFAOYSA-N
XLogP0.96
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one (CID 163051033) is 6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one is CCC(O)C(C)(O)C1OC(=O)NC(C(C)CC(C)(O)C2OC(=O)C(C)C(O)C2C)C1C.
What is the InChIKey of 6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one?
The InChIKey is HARKVONMHYTZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO8/c1-8-14(24)22(7,29)18-11(3)15(23-20(27)31-18)10(2)9-21(6,28)17-12(4)16(25)13(5)19(26)30-17/h10-18,24-25,28-29H,8-9H2,1-7H3,(H,23,27).
What are the key properties of 6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one?
6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one has a molecular weight of 445.55 g/mol, XLogP of 0.96, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxypentan-2-yl)-4-[4-hydroxy-4-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)pentan-2-yl]-5-methyl-1,3-oxazinan-2-one is sourced from PubChem (CID 163051033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).