(3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one

C18H20O2 — CID 10635615

IUPAC(3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one
SMILESO=C1OC[C@@H]2CC34CCCC[C@@]3(c3ccccc3)[C@@H]4[C@H]12
InChIInChI=1S/C18H20O2/c19-16-14-12(11-20-16)10-17-8-4-5-9-18(17,15(14)17)13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2/t12-,14+,15+,17?,18+/m0/s1
InChIKeyLUFZSCYXIHEIMY-OHTIOOIGSA-N
MW268.36 g/mol
LogP3.31
Rot. Bonds1

About (3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one

(3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one (PubChem CID 10635615) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one.

Molecular Properties

Compound Name(3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one
PubChem CID10635615
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one
SMILESO=C1OC[C@@H]2CC34CCCC[C@@]3(c3ccccc3)[C@@H]4[C@H]12
InChIInChI=1S/C18H20O2/c19-16-14-12(11-20-16)10-17-8-4-5-9-18(17,15(14)17)13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2/t12-,14+,15+,17?,18+/m0/s1
InChIKeyLUFZSCYXIHEIMY-OHTIOOIGSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one with MolForge

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Related Compounds

Bay 367620
CID 9903757
5-Methylidene-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 18728520
Ethyl 1A,2,3,7B-tetrahydro-1H-cyclopropa(A)naphthalene-1-carboxylate
CID 15506649
methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 46233486
methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 54583914
1-(4-Methylphenyl)-7-phenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 347910
5,5-Difluoro-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 18728503
ethyl (1R,2R,4R,5S,6R)-4-fluoro-6-methyl-2-[(2S)-2-phenylpropyl]bicyclo[3.1.0]hexane-2-carboxylate
CID 58403702
8,8-Diphenyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 269495
ethyl (1r,1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-carboxylate
CID 10488912
9-Phenyl-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 21853723
(1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100953565

Frequently Asked Questions

What is the IUPAC name of (3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one?
The IUPAC name of (3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one (CID 10635615) is (3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one.
What is the SMILES notation for (3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one?
The canonical SMILES for (3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one is O=C1OC[C@@H]2CC34CCCC[C@@]3(c3ccccc3)[C@@H]4[C@H]12.
What is the InChIKey of (3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one?
The InChIKey is LUFZSCYXIHEIMY-OHTIOOIGSA-N. The full InChI is InChI=1S/C18H20O2/c19-16-14-12(11-20-16)10-17-8-4-5-9-18(17,15(14)17)13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2/t12-,14+,15+,17?,18+/m0/s1.
What are the key properties of (3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one?
(3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one has a molecular weight of 268.36 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8R,9R)-9-phenyl-5-oxatetracyclo[6.5.0.01,9.03,7]tridecan-6-one is sourced from PubChem (CID 10635615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).