[3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C26H39NO11 — CID 118203275

IUPAC[3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC1C(O)C(O)C(OCOC(=O)C(C)(C)C)C(O)C1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C26H39NO11/c1-14(2)16(27-25(33)35-12-15-10-8-7-9-11-15)23(31)38-22-19(30)20(17(28)18(29)21(22)34-6)36-13-37-24(32)26(3,4)5/h7-11,14,16-22,28-30H,12-13H2,1-6H3,(H,27,33)/t16-,17?,18?,19?,20?,21?,22?/m0/s1
InChIKeyWDOVKASGSNWBDU-LAAAKRMBSA-N
MW541.59 g/mol
LogP0.89
Rot. Bonds10

About [3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 118203275) has the molecular formula C26H39NO11 and a molecular weight of 541.59 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID118203275
Molecular FormulaC26H39NO11
Molecular Weight541.59 g/mol
Exact Mass541.25
IUPAC Name[3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC1C(O)C(O)C(OCOC(=O)C(C)(C)C)C(O)C1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C26H39NO11/c1-14(2)16(27-25(33)35-12-15-10-8-7-9-11-15)23(31)38-22-19(30)20(17(28)18(29)21(22)34-6)36-13-37-24(32)26(3,4)5/h7-11,14,16-22,28-30H,12-13H2,1-6H3,(H,27,33)/t16-,17?,18?,19?,20?,21?,22?/m0/s1
InChIKeyWDOVKASGSNWBDU-LAAAKRMBSA-N
XLogP0.89
TPSA170.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 118203160
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate
CID 101210422
chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
CID 23387570
benzyl N-[1-[(2-hydroxyoxolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22444784
chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate
CID 23387569
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 86648977
(2-carboxyoxy-2-methylpropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931595
iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate
CID 154374576

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 118203275) is [3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is COC1C(O)C(O)C(OCOC(=O)C(C)(C)C)C(O)C1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of [3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is WDOVKASGSNWBDU-LAAAKRMBSA-N. The full InChI is InChI=1S/C26H39NO11/c1-14(2)16(27-25(33)35-12-15-10-8-7-9-11-15)23(31)38-22-19(30)20(17(28)18(29)21(22)34-6)36-13-37-24(32)26(3,4)5/h7-11,14,16-22,28-30H,12-13H2,1-6H3,(H,27,33)/t16-,17?,18?,19?,20?,21?,22?/m0/s1.
What are the key properties of [3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 541.59 g/mol, XLogP of 0.89, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 118203275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).