5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one

C20H31NO4 — CID 165363422

IUPAC5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one
SMILESCCCC(=NOCC)C1=C(O)CC2(CCCC3CCCCC32)OC1=O
InChIInChI=1S/C20H31NO4/c1-3-8-16(21-24-4-2)18-17(22)13-20(25-19(18)23)12-7-10-14-9-5-6-11-15(14)20/h14-15,22H,3-13H2,1-2H3
InChIKeySRUBVBHAENAFIV-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.67
Rot. Bonds5

About 5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one

5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one (PubChem CID 165363422) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one.

Molecular Properties

Compound Name5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one
PubChem CID165363422
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one
SMILESCCCC(=NOCC)C1=C(O)CC2(CCCC3CCCCC32)OC1=O
InChIInChI=1S/C20H31NO4/c1-3-8-16(21-24-4-2)18-17(22)13-20(25-19(18)23)12-7-10-14-9-5-6-11-15(14)20/h14-15,22H,3-13H2,1-2H3
InChIKeySRUBVBHAENAFIV-UHFFFAOYSA-N
XLogP4.67
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one?
The IUPAC name of 5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one (CID 165363422) is 5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one.
What is the SMILES notation for 5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one?
The canonical SMILES for 5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one is CCCC(=NOCC)C1=C(O)CC2(CCCC3CCCCC32)OC1=O.
What is the InChIKey of 5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one?
The InChIKey is SRUBVBHAENAFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-3-8-16(21-24-4-2)18-17(22)13-20(25-19(18)23)12-7-10-14-9-5-6-11-15(14)20/h14-15,22H,3-13H2,1-2H3.
What are the key properties of 5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one?
5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one has a molecular weight of 349.47 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(N-ethoxy-C-propylcarbonimidoyl)-4'-hydroxyspiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-pyran]-6'-one is sourced from PubChem (CID 165363422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).