[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate

C18H32N2O6 — CID 118547647

IUPAC[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1/C=C\C(OC(=O)NC(C)(C)C)CC(O)C(O)C1
InChIInChI=1S/C18H32N2O6/c1-17(2,3)19-15(23)25-11-7-8-12(10-14(22)13(21)9-11)26-16(24)20-18(4,5)6/h7-8,11-14,21-22H,9-10H2,1-6H3,(H,19,23)(H,20,24)/b8-7-
InChIKeyGJFVJXICBATRRQ-FPLPWBNLSA-N
MW372.46 g/mol
LogP1.84
Rot. Bonds2

About [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate

[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate (PubChem CID 118547647) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate
PubChem CID118547647
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Name[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1/C=C\C(OC(=O)NC(C)(C)C)CC(O)C(O)C1
InChIInChI=1S/C18H32N2O6/c1-17(2,3)19-15(23)25-11-7-8-12(10-14(22)13(21)9-11)26-16(24)20-18(4,5)6/h7-8,11-14,21-22H,9-10H2,1-6H3,(H,19,23)(H,20,24)/b8-7-
InChIKeyGJFVJXICBATRRQ-FPLPWBNLSA-N
XLogP1.84
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate?
The IUPAC name of [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate (CID 118547647) is [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1/C=C\C(OC(=O)NC(C)(C)C)CC(O)C(O)C1.
What is the InChIKey of [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate?
The InChIKey is GJFVJXICBATRRQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-17(2,3)19-15(23)25-11-7-8-12(10-14(22)13(21)9-11)26-16(24)20-18(4,5)6/h7-8,11-14,21-22H,9-10H2,1-6H3,(H,19,23)(H,20,24)/b8-7-.
What are the key properties of [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate?
[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate has a molecular weight of 372.46 g/mol, XLogP of 1.84, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate is sourced from PubChem (CID 118547647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).