(1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one

C16H18O6 — CID 70005441

IUPAC(1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one
SMILESCCC1O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3C(=O)[C@H]2O1
InChIInChI=1S/C16H18O6/c1-2-11-20-14-12(17)13-10(19-16(14)21-11)8-18-15(22-13)9-6-4-3-5-7-9/h3-7,10-11,13-16H,2,8H2,1H3/t10-,11?,13-,14-,15?,16-/m1/s1
InChIKeyZKAMURVMIFUREV-UFJXHFMDSA-N
MW306.31 g/mol
LogP1.55
Rot. Bonds2

About (1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one

(1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one (PubChem CID 70005441) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is (1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one.

Molecular Properties

Compound Name(1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one
PubChem CID70005441
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name(1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one
SMILESCCC1O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3C(=O)[C@H]2O1
InChIInChI=1S/C16H18O6/c1-2-11-20-14-12(17)13-10(19-16(14)21-11)8-18-15(22-13)9-6-4-3-5-7-9/h3-7,10-11,13-16H,2,8H2,1H3/t10-,11?,13-,14-,15?,16-/m1/s1
InChIKeyZKAMURVMIFUREV-UFJXHFMDSA-N
XLogP1.55
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one with MolForge

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Related Compounds

(2S,6S)-4-ethyl-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 134171336
(2R,4aR,6S,7S,8aR)-6-methoxy-7-(2-methylpropylamino)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 10903789
4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 4094030
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 45049154
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694
(9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine
CID 142857405
2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953

Frequently Asked Questions

What is the IUPAC name of (1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one?
The IUPAC name of (1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one (CID 70005441) is (1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one.
What is the SMILES notation for (1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one?
The canonical SMILES for (1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one is CCC1O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3C(=O)[C@H]2O1.
What is the InChIKey of (1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one?
The InChIKey is ZKAMURVMIFUREV-UFJXHFMDSA-N. The full InChI is InChI=1S/C16H18O6/c1-2-11-20-14-12(17)13-10(19-16(14)21-11)8-18-15(22-13)9-6-4-3-5-7-9/h3-7,10-11,13-16H,2,8H2,1H3/t10-,11?,13-,14-,15?,16-/m1/s1.
What are the key properties of (1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one?
(1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one has a molecular weight of 306.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7S,9R)-5-ethyl-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-one is sourced from PubChem (CID 70005441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).