diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate

C21H32O9 — CID 102356847

IUPACdiethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate
SMILESCCOC(=O)C[C@H](C(=O)OCC)[C@@]1(C)O[C@@]2(CCCCO2)[C@]2(CCCCO2)OC1=O
InChIInChI=1S/C21H32O9/c1-4-25-16(22)14-15(17(23)26-5-2)19(3)18(24)29-20(10-6-8-12-27-20)21(30-19)11-7-9-13-28-21/h15H,4-14H2,1-3H3/t15-,19-,20+,21+/m1/s1
InChIKeyLEISUFCPFKZQAJ-IDCXYZFESA-N
MW428.48 g/mol
LogP2.24
Rot. Bonds6

About diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate

diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate (PubChem CID 102356847) has the molecular formula C21H32O9 and a molecular weight of 428.48 g/mol. Its IUPAC name is diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate
PubChem CID102356847
Molecular FormulaC21H32O9
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Namediethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate
SMILESCCOC(=O)C[C@H](C(=O)OCC)[C@@]1(C)O[C@@]2(CCCCO2)[C@]2(CCCCO2)OC1=O
InChIInChI=1S/C21H32O9/c1-4-25-16(22)14-15(17(23)26-5-2)19(3)18(24)29-20(10-6-8-12-27-20)21(30-19)11-7-9-13-28-21/h15H,4-14H2,1-3H3/t15-,19-,20+,21+/m1/s1
InChIKeyLEISUFCPFKZQAJ-IDCXYZFESA-N
XLogP2.24
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate with MolForge

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Related Compounds

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ethyl 2-(4-methyl-2,5-dioxoimidazolidin-4-yl)pentanoate
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ethyl 2,2-bis(4-methyloxan-4-yl)acetate
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ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate
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CID 86037806
ethyl N-[(2-silyloxan-2-yl)methyl]carbamate
CID 175525267
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate
CID 11120594
ethyl 2-[1-(propylamino)cyclohexyl]acetate
CID 65235367
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate?
The IUPAC name of diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate (CID 102356847) is diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate.
What is the SMILES notation for diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate?
The canonical SMILES for diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate is CCOC(=O)C[C@H](C(=O)OCC)[C@@]1(C)O[C@@]2(CCCCO2)[C@]2(CCCCO2)OC1=O.
What is the InChIKey of diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate?
The InChIKey is LEISUFCPFKZQAJ-IDCXYZFESA-N. The full InChI is InChI=1S/C21H32O9/c1-4-25-16(22)14-15(17(23)26-5-2)19(3)18(24)29-20(10-6-8-12-27-20)21(30-19)11-7-9-13-28-21/h15H,4-14H2,1-3H3/t15-,19-,20+,21+/m1/s1.
What are the key properties of diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate?
diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate has a molecular weight of 428.48 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(6S,7S,14R)-14-methyl-15-oxo-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]butanedioate is sourced from PubChem (CID 102356847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).