ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate

C20H27NO8 — CID 168989485

IUPACethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate
SMILESCC.CCN(C(=O)OCc1oc(=O)oc1C)C(C)Cc1ccc2c(c1)OC(O)O2
InChIInChI=1S/C18H21NO8.C2H6/c1-4-19(16(20)23-9-15-11(3)24-17(21)27-15)10(2)7-12-5-6-13-14(8-12)26-18(22)25-13;1-2/h5-6,8,10,18,22H,4,7,9H2,1-3H3;1-2H3
InChIKeyIWNQBJHHRMMTJY-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.20
Rot. Bonds6

About ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate

ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate (PubChem CID 168989485) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nameethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate
PubChem CID168989485
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Nameethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate
SMILESCC.CCN(C(=O)OCc1oc(=O)oc1C)C(C)Cc1ccc2c(c1)OC(O)O2
InChIInChI=1S/C18H21NO8.C2H6/c1-4-19(16(20)23-9-15-11(3)24-17(21)27-15)10(2)7-12-5-6-13-14(8-12)26-18(22)25-13;1-2/h5-6,8,10,18,22H,4,7,9H2,1-3H3;1-2H3
InChIKeyIWNQBJHHRMMTJY-UHFFFAOYSA-N
XLogP3.20
TPSA111.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate?
The IUPAC name of ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate (CID 168989485) is ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate.
What is the SMILES notation for ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate?
The canonical SMILES for ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate is CC.CCN(C(=O)OCc1oc(=O)oc1C)C(C)Cc1ccc2c(c1)OC(O)O2.
What is the InChIKey of ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate?
The InChIKey is IWNQBJHHRMMTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO8.C2H6/c1-4-19(16(20)23-9-15-11(3)24-17(21)27-15)10(2)7-12-5-6-13-14(8-12)26-18(22)25-13;1-2/h5-6,8,10,18,22H,4,7,9H2,1-3H3;1-2H3.
What are the key properties of ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate?
ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate has a molecular weight of 409.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate is sourced from PubChem (CID 168989485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).