[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C21H35NO9 — CID 123345168

IUPAC[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1COCC(NC(=O)OC(C)(C)C)C(=O)OC(C)C1OC(=O)C(C)C
InChIInChI=1S/C21H35NO9/c1-11(2)17(23)29-15-10-27-9-14(22-20(26)31-21(6,7)8)19(25)28-13(5)16(15)30-18(24)12(3)4/h11-16H,9-10H2,1-8H3,(H,22,26)
InChIKeyCIQWRAVTCNLSBT-UHFFFAOYSA-N
MW445.51 g/mol
LogP1.98
Rot. Bonds5

About [9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 123345168) has the molecular formula C21H35NO9 and a molecular weight of 445.51 g/mol. Its IUPAC name is [9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID123345168
Molecular FormulaC21H35NO9
Molecular Weight445.51 g/mol
Exact Mass445.23
IUPAC Name[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1COCC(NC(=O)OC(C)(C)C)C(=O)OC(C)C1OC(=O)C(C)C
InChIInChI=1S/C21H35NO9/c1-11(2)17(23)29-15-10-27-9-14(22-20(26)31-21(6,7)8)19(25)28-13(5)16(15)30-18(24)12(3)4/h11-16H,9-10H2,1-8H3,(H,22,26)
InChIKeyCIQWRAVTCNLSBT-UHFFFAOYSA-N
XLogP1.98
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 86701264
[(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 86701267
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 130198601
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123976019
[(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 161039147
tert-butyl N-[(3S,7S,8R,9S)-7,8-dihydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 159326774
tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652328
tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995857
tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 130199060
tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159927813

Frequently Asked Questions

What is the IUPAC name of [9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 123345168) is [9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CC(C)C(=O)OC1COCC(NC(=O)OC(C)(C)C)C(=O)OC(C)C1OC(=O)C(C)C.
What is the InChIKey of [9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is CIQWRAVTCNLSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO9/c1-11(2)17(23)29-15-10-27-9-14(22-20(26)31-21(6,7)8)19(25)28-13(5)16(15)30-18(24)12(3)4/h11-16H,9-10H2,1-8H3,(H,22,26).
What are the key properties of [9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 445.51 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 123345168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).