(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one

C15H16O7 — CID 102519122

IUPAC(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(=O)O[C@@H]12
InChIInChI=1S/C15H16O7/c1-17-14-12-11(21-15(16)22-12)10-9(19-14)7-18-13(20-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12-,13?,14-/m1/s1
InChIKeyIBJWEQZTDVKKGQ-ZGIFUDTASA-N
MW308.29 g/mol
LogP1.38
Rot. Bonds2

About (1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one

(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one (PubChem CID 102519122) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is (1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one.

Molecular Properties

Compound Name(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
PubChem CID102519122
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(=O)O[C@@H]12
InChIInChI=1S/C15H16O7/c1-17-14-12-11(21-15(16)22-12)10-9(19-14)7-18-13(20-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12-,13?,14-/m1/s1
InChIKeyIBJWEQZTDVKKGQ-ZGIFUDTASA-N
XLogP1.38
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(14S)-9-methoxy-4,14-diphenyl-3,5,8,11,15-pentaoxatricyclo[8.5.0.02,7]pentadecan-12-one
CID 135022537
(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
(1S,2S,4R,7R,9S,10R,12R,13R)-9,12,13-trimethoxy-12,13-dimethyl-4-phenyl-3,5,8,11,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
CID 132917532
(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 (1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one?
The IUPAC name of (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) is (1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one.
What is the SMILES notation for (1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one?
The canonical SMILES for (1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one is CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(=O)O[C@@H]12.
What is the InChIKey of (1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one?
The InChIKey is IBJWEQZTDVKKGQ-ZGIFUDTASA-N. The full InChI is InChI=1S/C15H16O7/c1-17-14-12-11(21-15(16)22-12)10-9(19-14)7-18-13(20-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12-,13?,14-/m1/s1.
What are the key properties of (1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one?
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one has a molecular weight of 308.29 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one is sourced from PubChem (CID 102519122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).