ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate

C13H23NO5 — CID 144632193

IUPACethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate
SMILESCC.CNC(=O)OC1/C=C\C(O)CC2OCOC2C1
InChIInChI=1S/C11H17NO5.C2H6/c1-12-11(14)17-8-3-2-7(13)4-9-10(5-8)16-6-15-9;1-2/h2-3,7-10,13H,4-6H2,1H3,(H,12,14);1-2H3/b3-2-;
InChIKeyAZORDYNJADYZHB-OLGQORCHSA-N
MW273.33 g/mol
LogP1.19
Rot. Bonds1

About ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate

ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate (PubChem CID 144632193) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate.

Molecular Properties

Compound Nameethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate
PubChem CID144632193
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nameethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate
SMILESCC.CNC(=O)OC1/C=C\C(O)CC2OCOC2C1
InChIInChI=1S/C11H17NO5.C2H6/c1-12-11(14)17-8-3-2-7(13)4-9-10(5-8)16-6-15-9;1-2/h2-3,7-10,13H,4-6H2,1H3,(H,12,14);1-2H3/b3-2-;
InChIKeyAZORDYNJADYZHB-OLGQORCHSA-N
XLogP1.19
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate
CID 90182498
[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N,N-dimethylcarbamate
CID 90182501
[(2E)-4-hydroxycyclooct-2-en-1-yl] N-methylcarbamate
CID 90182518
[(2E)-6-hydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-methylcarbamate
CID 90182519
[(2E)-4,7-dihydroxycyclooct-2-en-1-yl] N-methylcarbamate
CID 90182545
[(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate
CID 90182574
[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate
CID 90182584
[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate
CID 90182610
[(2E)-6-hydroxycyclooct-2-en-1-yl] N-methylcarbamate
CID 90182620
[(2E)-4-carbamoyloxy-7-hydroxycyclooct-2-en-1-yl] N-methylcarbamate
CID 90183022
[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N,N-dimethylcarbamate
CID 90183038
[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate
CID 90183039

Frequently Asked Questions

What is the IUPAC name of ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate?
The IUPAC name of ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate (CID 144632193) is ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate.
What is the SMILES notation for ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate?
The canonical SMILES for ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate is CC.CNC(=O)OC1/C=C\C(O)CC2OCOC2C1.
What is the InChIKey of ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate?
The InChIKey is AZORDYNJADYZHB-OLGQORCHSA-N. The full InChI is InChI=1S/C11H17NO5.C2H6/c1-12-11(14)17-8-3-2-7(13)4-9-10(5-8)16-6-15-9;1-2/h2-3,7-10,13H,4-6H2,1H3,(H,12,14);1-2H3/b3-2-;.
What are the key properties of ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate?
ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate has a molecular weight of 273.33 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate is sourced from PubChem (CID 144632193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).