methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate

C18H21NO5 — CID 500078

IUPACmethyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate
SMILESCOC(=O)NCC1OCc2cc3c(cc2C12C=CCCC2)OCO3
InChIInChI=1S/C18H21NO5/c1-21-17(20)19-9-16-18(5-3-2-4-6-18)13-8-15-14(23-11-24-15)7-12(13)10-22-16/h3,5,7-8,16H,2,4,6,9-11H2,1H3,(H,19,20)
InChIKeyAKUPPUQZGDFAQF-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.65
Rot. Bonds2

About methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate

methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate (PubChem CID 500078) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate.

Molecular Properties

Compound Namemethyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate
PubChem CID500078
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate
SMILESCOC(=O)NCC1OCc2cc3c(cc2C12C=CCCC2)OCO3
InChIInChI=1S/C18H21NO5/c1-21-17(20)19-9-16-18(5-3-2-4-6-18)13-8-15-14(23-11-24-15)7-12(13)10-22-16/h3,5,7-8,16H,2,4,6,9-11H2,1H3,(H,19,20)
InChIKeyAKUPPUQZGDFAQF-UHFFFAOYSA-N
XLogP2.65
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate 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 methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate?
The IUPAC name of methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate (CID 500078) is methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate.
What is the SMILES notation for methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate?
The canonical SMILES for methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate is COC(=O)NCC1OCc2cc3c(cc2C12C=CCCC2)OCO3.
What is the InChIKey of methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate?
The InChIKey is AKUPPUQZGDFAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-21-17(20)19-9-16-18(5-3-2-4-6-18)13-8-15-14(23-11-24-15)7-12(13)10-22-16/h3,5,7-8,16H,2,4,6,9-11H2,1H3,(H,19,20).
What are the key properties of methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate?
methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate has a molecular weight of 331.37 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isochromene-8,3'-cyclohexene]-7-ylmethyl)carbamate is sourced from PubChem (CID 500078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).