(1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene

C18H20N2O4 — CID 24770189

IUPAC(1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene
SMILESC=CCn1cc2c(n1)[C@@H]1O[C@H](c3ccccc3)OC[C@H]1O[C@@H]2OC
InChIInChI=1S/C18H20N2O4/c1-3-9-20-10-13-15(19-20)16-14(23-18(13)21-2)11-22-17(24-16)12-7-5-4-6-8-12/h3-8,10,14,16-18H,1,9,11H2,2H3/t14-,16-,17-,18+/m1/s1
InChIKeyNKUJBPANDNZOIU-DDBAPUKQSA-N
MW328.37 g/mol
LogP2.90
Rot. Bonds4

About (1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene

(1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene (PubChem CID 24770189) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene.

Molecular Properties

Compound Name(1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene
PubChem CID24770189
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene
SMILESC=CCn1cc2c(n1)[C@@H]1O[C@H](c3ccccc3)OC[C@H]1O[C@@H]2OC
InChIInChI=1S/C18H20N2O4/c1-3-9-20-10-13-15(19-20)16-14(23-18(13)21-2)11-22-17(24-16)12-7-5-4-6-8-12/h3-8,10,14,16-18H,1,9,11H2,2H3/t14-,16-,17-,18+/m1/s1
InChIKeyNKUJBPANDNZOIU-DDBAPUKQSA-N
XLogP2.90
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene with MolForge

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Related Compounds

(2S,4R,7R,9S)-13-(furan-2-yl)-9-methoxy-4-phenyl-3,5,8-trioxa-12,14-diazatricyclo[8.4.0.02,7]tetradeca-1(14),10,12-triene
CID 102035920
(2S,4R,7R,9S)-12-ethoxy-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.4.0.02,7]tetradec-1(10)-ene
CID 10617701
(4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 101011075
ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
CID 25193554
8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
CID 59012601
(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
CID 14055354
2-[(2R,4aR,6S,8S,8aS)-6-methoxy-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]acetaldehyde
CID 101369188
[(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10571031
(2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
CID 11255274
(4aR,7R,8S,8aS)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 67156984
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
(E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one
CID 11047001

Frequently Asked Questions

What is the IUPAC name of (1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene?
The IUPAC name of (1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene (CID 24770189) is (1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene.
What is the SMILES notation for (1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene?
The canonical SMILES for (1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene is C=CCn1cc2c(n1)[C@@H]1O[C@H](c3ccccc3)OC[C@H]1O[C@@H]2OC.
What is the InChIKey of (1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene?
The InChIKey is NKUJBPANDNZOIU-DDBAPUKQSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-9-20-10-13-15(19-20)16-14(23-18(13)21-2)11-22-17(24-16)12-7-5-4-6-8-12/h3-8,10,14,16-18H,1,9,11H2,2H3/t14-,16-,17-,18+/m1/s1.
What are the key properties of (1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene?
(1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene has a molecular weight of 328.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9R,12R)-7-methoxy-12-phenyl-4-prop-2-enyl-8,11,13-trioxa-3,4-diazatricyclo[7.4.0.02,6]trideca-2,5-diene is sourced from PubChem (CID 24770189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).