[(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate

C10H17NO5 — CID 90182498

IUPAC[(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate
SMILESCNC(=O)OC1/C=C\C(O)CC(O)C(O)C1
InChIInChI=1S/C10H17NO5/c1-11-10(15)16-7-3-2-6(12)4-8(13)9(14)5-7/h2-3,6-9,12-14H,4-5H2,1H3,(H,11,15)/b3-2-
InChIKeyOGWVLYHESAVPLE-IHWYPQMZSA-N
MW231.25 g/mol
LogP-0.86
Rot. Bonds1

About [(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate

[(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate (PubChem CID 90182498) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is [(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate
PubChem CID90182498
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name[(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate
SMILESCNC(=O)OC1/C=C\C(O)CC(O)C(O)C1
InChIInChI=1S/C10H17NO5/c1-11-10(15)16-7-3-2-6(12)4-8(13)9(14)5-7/h2-3,6-9,12-14H,4-5H2,1H3,(H,11,15)/b3-2-
InChIKeyOGWVLYHESAVPLE-IHWYPQMZSA-N
XLogP-0.86
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate?
The IUPAC name of [(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate (CID 90182498) is [(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate.
What is the SMILES notation for [(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate?
The canonical SMILES for [(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate is CNC(=O)OC1/C=C\C(O)CC(O)C(O)C1.
What is the InChIKey of [(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate?
The InChIKey is OGWVLYHESAVPLE-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H17NO5/c1-11-10(15)16-7-3-2-6(12)4-8(13)9(14)5-7/h2-3,6-9,12-14H,4-5H2,1H3,(H,11,15)/b3-2-.
What are the key properties of [(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate?
[(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate has a molecular weight of 231.25 g/mol, XLogP of -0.86, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-4,6,7-trihydroxycyclooct-2-en-1-yl] N-methylcarbamate is sourced from PubChem (CID 90182498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).