(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol

C17H19Cl2NO3 — CID 87681461

IUPAC(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol
SMILESCCC(=NOC)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@H]1O2
InChIInChI=1S/C17H19Cl2NO3/c1-3-14(20-22-2)16-11(7-10-8-15(21)17(16)23-10)9-4-5-12(18)13(19)6-9/h4-6,10,15,17,21H,3,7-8H2,1-2H3/t10?,15?,17-/m1/s1
InChIKeyDMPUEAAQLQWXTI-WKIYTLROSA-N
MW356.25 g/mol
LogP4.08
Rot. Bonds4

About (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol

(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol (PubChem CID 87681461) has the molecular formula C17H19Cl2NO3 and a molecular weight of 356.25 g/mol. Its IUPAC name is (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol.

Molecular Properties

Compound Name(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol
PubChem CID87681461
Molecular FormulaC17H19Cl2NO3
Molecular Weight356.25 g/mol
Exact Mass355.07
IUPAC Name(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol
SMILESCCC(=NOC)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@H]1O2
InChIInChI=1S/C17H19Cl2NO3/c1-3-14(20-22-2)16-11(7-10-8-15(21)17(16)23-10)9-4-5-12(18)13(19)6-9/h4-6,10,15,17,21H,3,7-8H2,1-2H3/t10?,15?,17-/m1/s1
InChIKeyDMPUEAAQLQWXTI-WKIYTLROSA-N
XLogP4.08
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol?
The IUPAC name of (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol (CID 87681461) is (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol.
What is the SMILES notation for (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol?
The canonical SMILES for (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol is CCC(=NOC)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@H]1O2.
What is the InChIKey of (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol?
The InChIKey is DMPUEAAQLQWXTI-WKIYTLROSA-N. The full InChI is InChI=1S/C17H19Cl2NO3/c1-3-14(20-22-2)16-11(7-10-8-15(21)17(16)23-10)9-4-5-12(18)13(19)6-9/h4-6,10,15,17,21H,3,7-8H2,1-2H3/t10?,15?,17-/m1/s1.
What are the key properties of (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol?
(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol has a molecular weight of 356.25 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol is sourced from PubChem (CID 87681461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).