[8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate

C23H31NO8 — CID 123815894

IUPAC[8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCC(C)OC(=O)NC1COC(=O)C(Cc2ccccc2)C(OC(=O)C(C)C)C(C)OC1=O
InChIInChI=1S/C23H31NO8/c1-13(2)20(25)32-19-15(5)31-22(27)18(24-23(28)30-14(3)4)12-29-21(26)17(19)11-16-9-7-6-8-10-16/h6-10,13-15,17-19H,11-12H2,1-5H3,(H,24,28)
InChIKeyKBDFLCGYAXRYEG-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.40
Rot. Bonds6

About [8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate

[8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 123815894) has the molecular formula C23H31NO8 and a molecular weight of 449.50 g/mol. Its IUPAC name is [8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID123815894
Molecular FormulaC23H31NO8
Molecular Weight449.50 g/mol
Exact Mass449.20
IUPAC Name[8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCC(C)OC(=O)NC1COC(=O)C(Cc2ccccc2)C(OC(=O)C(C)C)C(C)OC1=O
InChIInChI=1S/C23H31NO8/c1-13(2)20(25)32-19-15(5)31-22(27)18(24-23(28)30-14(3)4)12-29-21(26)17(19)11-16-9-7-6-8-10-16/h6-10,13-15,17-19H,11-12H2,1-5H3,(H,24,28)
InChIKeyKBDFLCGYAXRYEG-UHFFFAOYSA-N
XLogP2.40
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 169451423
[(3S,6S,8R)-3-[[3-(1-acetyloxyethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 146594582
[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(2-phenylacetyl)oxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59653333
[(6S,8R)-8-benzyl-3-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59879380
[(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59653443
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate
CID 10984001
[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59989555
[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclobutanecarboxylate
CID 59879448
[8-benzyl-3-[[3-(ethoxycarbonyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20761379
[8-benzyl-3-[[4-methoxy-3-(3-methoxypropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20761399
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate
CID 59653432
[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate
CID 59879451

Frequently Asked Questions

What is the IUPAC name of [8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 123815894) is [8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate is CC(C)OC(=O)NC1COC(=O)C(Cc2ccccc2)C(OC(=O)C(C)C)C(C)OC1=O.
What is the InChIKey of [8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is KBDFLCGYAXRYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO8/c1-13(2)20(25)32-19-15(5)31-22(27)18(24-23(28)30-14(3)4)12-29-21(26)17(19)11-16-9-7-6-8-10-16/h6-10,13-15,17-19H,11-12H2,1-5H3,(H,24,28).
What are the key properties of [8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate?
[8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 449.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 123815894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).