(1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one

C17H20O2 — CID 10038046

IUPAC(1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one
SMILESC[C@]12CCC[C@@]13[C@@H](CO2)CC(=O)[C@@H]3c1ccccc1
InChIInChI=1S/C17H20O2/c1-16-8-5-9-17(16)13(11-19-16)10-14(18)15(17)12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3/t13-,15+,16+,17+/m1/s1
InChIKeyUQHDSWXRZRTWBC-IWCQGFGOSA-N
MW256.34 g/mol
LogP3.32
Rot. Bonds1

About (1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one

(1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one (PubChem CID 10038046) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one.

Molecular Properties

Compound Name(1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one
PubChem CID10038046
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one
SMILESC[C@]12CCC[C@@]13[C@@H](CO2)CC(=O)[C@@H]3c1ccccc1
InChIInChI=1S/C17H20O2/c1-16-8-5-9-17(16)13(11-19-16)10-14(18)15(17)12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3/t13-,15+,16+,17+/m1/s1
InChIKeyUQHDSWXRZRTWBC-IWCQGFGOSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one with MolForge

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Related Compounds

methyl (3aS,3bS,6S,6aS,7aS)-5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
CID 10591193
(1R,5R,8S,11S)-11-phenyl-5-propyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one
CID 15258137
(1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
CID 71614594
[(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone
CID 135067664
(1R,2S,8R,11R,14R)-5-methyl-2-phenyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
CID 135068001
[(1S,5R,7S,8R)-3-oxatricyclo[6.3.0.01,5]undecan-7-yl]-phenylmethanone
CID 135068145
[(3aR,4S,5S,6aR)-3a,4-dimethyl-4-phenyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl]-phenylmethanone
CID 135069459
cis-1-Methyl-6-oxo-3-phenyl-10-oxabicyclo[6.3.0]undec-2-ene
CID 139117953
(1S,5S,8S,11R)-11-phenyl-5-propyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one
CID 139265877
(3aS,6aS)-4-phenyl-3,3-dipropyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 139265878
(3aR,6S,6aS)-3a-methyl-6-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 162401019
(3aS,4S,6aR)-3,3,6a-trimethyl-4-[(E)-2-phenylethenyl]-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 162401024

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one?
The IUPAC name of (1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one (CID 10038046) is (1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one.
What is the SMILES notation for (1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one?
The canonical SMILES for (1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one is C[C@]12CCC[C@@]13[C@@H](CO2)CC(=O)[C@@H]3c1ccccc1.
What is the InChIKey of (1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one?
The InChIKey is UQHDSWXRZRTWBC-IWCQGFGOSA-N. The full InChI is InChI=1S/C17H20O2/c1-16-8-5-9-17(16)13(11-19-16)10-14(18)15(17)12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3/t13-,15+,16+,17+/m1/s1.
What are the key properties of (1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one?
(1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one has a molecular weight of 256.34 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one is sourced from PubChem (CID 10038046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).