[(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate

C18H32N2O6 — CID 166765884

IUPAC[(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate
SMILESC/C1=C/C(OC(=O)NC(C)C)CC(O)C(O)CC1OC(=O)NC(C)(C)C
InChIInChI=1S/C18H32N2O6/c1-10(2)19-16(23)25-12-7-11(3)15(9-14(22)13(21)8-12)26-17(24)20-18(4,5)6/h7,10,12-15,21-22H,8-9H2,1-6H3,(H,19,23)(H,20,24)/b11-7-
InChIKeyQSRQUEULJNRLMM-XFFZJAGNSA-N
MW372.46 g/mol
LogP1.84
Rot. Bonds3

About [(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate

[(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate (PubChem CID 166765884) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate
PubChem CID166765884
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Name[(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate
SMILESC/C1=C/C(OC(=O)NC(C)C)CC(O)C(O)CC1OC(=O)NC(C)(C)C
InChIInChI=1S/C18H32N2O6/c1-10(2)19-16(23)25-12-7-11(3)15(9-14(22)13(21)8-12)26-17(24)20-18(4,5)6/h7,10,12-15,21-22H,8-9H2,1-6H3,(H,19,23)(H,20,24)/b11-7-
InChIKeyQSRQUEULJNRLMM-XFFZJAGNSA-N
XLogP1.84
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
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)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate?
The IUPAC name of [(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate (CID 166765884) is [(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate is C/C1=C/C(OC(=O)NC(C)C)CC(O)C(O)CC1OC(=O)NC(C)(C)C.
What is the InChIKey of [(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate?
The InChIKey is QSRQUEULJNRLMM-XFFZJAGNSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-10(2)19-16(23)25-12-7-11(3)15(9-14(22)13(21)8-12)26-17(24)20-18(4,5)6/h7,10,12-15,21-22H,8-9H2,1-6H3,(H,19,23)(H,20,24)/b11-7-.
What are the key properties of [(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate?
[(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate has a molecular weight of 372.46 g/mol, XLogP of 1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6,7-dihydroxy-2-methyl-4-(propan-2-ylcarbamoyloxy)cyclooct-2-en-1-yl] N-tert-butylcarbamate is sourced from PubChem (CID 166765884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).