(1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one

C16H18O5 — CID 11185375

IUPAC(1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one
SMILESO=C1C[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3CC[C@H]2O1
InChIInChI=1S/C16H18O5/c17-15-8-13-11(20-15)6-7-12-14(19-13)9-18-16(21-12)10-4-2-1-3-5-10/h1-5,11-14,16H,6-9H2/t11-,12+,13+,14-,16-/m1/s1
InChIKeyFZAHKKWTAPSJFD-WZYWGQKZSA-N
MW290.31 g/mol
LogP1.96
Rot. Bonds1

About (1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one

(1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one (PubChem CID 11185375) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is (1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one.

Molecular Properties

Compound Name(1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one
PubChem CID11185375
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name(1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one
SMILESO=C1C[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3CC[C@H]2O1
InChIInChI=1S/C16H18O5/c17-15-8-13-11(20-15)6-7-12-14(19-13)9-18-16(21-12)10-4-2-1-3-5-10/h1-5,11-14,16H,6-9H2/t11-,12+,13+,14-,16-/m1/s1
InChIKeyFZAHKKWTAPSJFD-WZYWGQKZSA-N
XLogP1.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one with MolForge

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Related Compounds

2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
(1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
CID 24895717
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one
CID 11440277
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953
(2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 23248380
(2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one
CID 7309579
(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
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 139795483
2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid
CID 70564388

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one?
The IUPAC name of (1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one (CID 11185375) is (1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one.
What is the SMILES notation for (1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one?
The canonical SMILES for (1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one is O=C1C[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3CC[C@H]2O1.
What is the InChIKey of (1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one?
The InChIKey is FZAHKKWTAPSJFD-WZYWGQKZSA-N. The full InChI is InChI=1S/C16H18O5/c17-15-8-13-11(20-15)6-7-12-14(19-13)9-18-16(21-12)10-4-2-1-3-5-10/h1-5,11-14,16H,6-9H2/t11-,12+,13+,14-,16-/m1/s1.
What are the key properties of (1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one?
(1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one has a molecular weight of 290.31 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one is sourced from PubChem (CID 11185375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).