(6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole

C18H17NO2 — CID 10934801

IUPAC(6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole
SMILESC=C(C)COCC1=N[C@H]2c3cccc4cccc(c34)[C@H]2O1
InChIInChI=1S/C18H17NO2/c1-11(2)9-20-10-15-19-17-13-7-3-5-12-6-4-8-14(16(12)13)18(17)21-15/h3-8,17-18H,1,9-10H2,2H3/t17-,18+/m0/s1
InChIKeyQTMHKGVQFVLHKE-ZWKOTPCHSA-N
MW279.34 g/mol
LogP3.96
Rot. Bonds4

About (6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole

(6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole (PubChem CID 10934801) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole
PubChem CID10934801
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole
SMILESC=C(C)COCC1=N[C@H]2c3cccc4cccc(c34)[C@H]2O1
InChIInChI=1S/C18H17NO2/c1-11(2)9-20-10-15-19-17-13-7-3-5-12-6-4-8-14(16(12)13)18(17)21-15/h3-8,17-18H,1,9-10H2,2H3/t17-,18+/m0/s1
InChIKeyQTMHKGVQFVLHKE-ZWKOTPCHSA-N
XLogP3.96
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole 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 (6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole?
The IUPAC name of (6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole (CID 10934801) is (6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole.
What is the SMILES notation for (6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole?
The canonical SMILES for (6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole is C=C(C)COCC1=N[C@H]2c3cccc4cccc(c34)[C@H]2O1.
What is the InChIKey of (6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole?
The InChIKey is QTMHKGVQFVLHKE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H17NO2/c1-11(2)9-20-10-15-19-17-13-7-3-5-12-6-4-8-14(16(12)13)18(17)21-15/h3-8,17-18H,1,9-10H2,2H3/t17-,18+/m0/s1.
What are the key properties of (6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole?
(6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole has a molecular weight of 279.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6bR,9aS)-8-(2-methylprop-2-enoxymethyl)-6b,9a-dihydroacenaphthyleno[1,2-d][1,3]oxazole is sourced from PubChem (CID 10934801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).