(1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one

C14H11NO6 — CID 98076878

IUPAC(1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
SMILESO=C1[C@@H]2OC[C@H](O2)[C@H]2ON=C(c3ccc4c(c3)OCO4)[C@@H]12
InChIInChI=1S/C14H11NO6/c16-12-10-11(6-1-2-7-8(3-6)19-5-18-7)15-21-13(10)9-4-17-14(12)20-9/h1-3,9-10,13-14H,4-5H2/t9-,10-,13+,14+/m0/s1
InChIKeyMLNVNWPJCRTWRD-DUBDDPSESA-N
MW289.24 g/mol
LogP0.46
Rot. Bonds1

About (1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one

(1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one (PubChem CID 98076878) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is (1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one.

Molecular Properties

Compound Name(1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
PubChem CID98076878
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name(1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
SMILESO=C1[C@@H]2OC[C@H](O2)[C@H]2ON=C(c3ccc4c(c3)OCO4)[C@@H]12
InChIInChI=1S/C14H11NO6/c16-12-10-11(6-1-2-7-8(3-6)19-5-18-7)15-21-13(10)9-4-17-14(12)20-9/h1-3,9-10,13-14H,4-5H2/t9-,10-,13+,14+/m0/s1
InChIKeyMLNVNWPJCRTWRD-DUBDDPSESA-N
XLogP0.46
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one with MolForge

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Related Compounds

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CID 124770978
(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
CID 98044303
4-(1,3-benzodioxol-5-yl)-2-hydroxy-2H-furan-5-one
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(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one
CID 168990216
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
(3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679391
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-one
CID 59541914
5-methyl-1,3-benzodioxole
CID 142082223
2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid
CID 168989734
2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 82369332
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The IUPAC name of (1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one (CID 98076878) is (1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one.
What is the SMILES notation for (1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The canonical SMILES for (1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one is O=C1[C@@H]2OC[C@H](O2)[C@H]2ON=C(c3ccc4c(c3)OCO4)[C@@H]12.
What is the InChIKey of (1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The InChIKey is MLNVNWPJCRTWRD-DUBDDPSESA-N. The full InChI is InChI=1S/C14H11NO6/c16-12-10-11(6-1-2-7-8(3-6)19-5-18-7)15-21-13(10)9-4-17-14(12)20-9/h1-3,9-10,13-14H,4-5H2/t9-,10-,13+,14+/m0/s1.
What are the key properties of (1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
(1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one has a molecular weight of 289.24 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8R)-5-(1,3-benzodioxol-5-yl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one is sourced from PubChem (CID 98076878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).