(1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one

C18H20O6 — CID 102300160

IUPAC(1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2CC=CC(=O)O[C@@H]12
InChIInChI=1S/C18H20O6/c1-20-18-16-12(8-5-9-14(19)23-16)15-13(22-18)10-21-17(24-15)11-6-3-2-4-7-11/h2-7,9,12-13,15-18H,8,10H2,1H3/t12-,13+,15-,16+,17+,18-/m0/s1
InChIKeyJJKQGGGBYVNWTA-NLHADHJGSA-N
MW332.35 g/mol
LogP1.96
Rot. Bonds2

About (1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one

(1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one (PubChem CID 102300160) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is (1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one.

Molecular Properties

Compound Name(1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one
PubChem CID102300160
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2CC=CC(=O)O[C@@H]12
InChIInChI=1S/C18H20O6/c1-20-18-16-12(8-5-9-14(19)23-16)15-13(22-18)10-21-17(24-15)11-6-3-2-4-7-11/h2-7,9,12-13,15-18H,8,10H2,1H3/t12-,13+,15-,16+,17+,18-/m0/s1
InChIKeyJJKQGGGBYVNWTA-NLHADHJGSA-N
XLogP1.96
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one with MolForge

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Related Compounds

(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
(1R,2S,6R,7R,9R,12R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-thione
CID 10592056
[(4aR,6S,8aR)-6-methoxy-2-phenyl-7-trimethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-trimethylsilane
CID 174009869
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 44721508

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one?
The IUPAC name of (1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one (CID 102300160) is (1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one.
What is the SMILES notation for (1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one?
The canonical SMILES for (1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2CC=CC(=O)O[C@@H]12.
What is the InChIKey of (1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one?
The InChIKey is JJKQGGGBYVNWTA-NLHADHJGSA-N. The full InChI is InChI=1S/C18H20O6/c1-20-18-16-12(8-5-9-14(19)23-16)15-13(22-18)10-21-17(24-15)11-6-3-2-4-7-11/h2-7,9,12-13,15-18H,8,10H2,1H3/t12-,13+,15-,16+,17+,18-/m0/s1.
What are the key properties of (1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one?
(1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one has a molecular weight of 332.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7R,9S,10R)-9-methoxy-4-phenyl-3,5,8,11-tetraoxatricyclo[8.5.0.02,7]pentadec-13-en-12-one is sourced from PubChem (CID 102300160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).