(1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one

C20H22O2 — CID 71614594

IUPAC(1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
SMILESCC1=C2C(=O)C[C@@H]3CC[C@H]4OC[C@H]([C@@H](c5ccccc5)C1)[C@@]234
InChIInChI=1S/C20H22O2/c1-12-9-15(13-5-3-2-4-6-13)16-11-22-18-8-7-14-10-17(21)19(12)20(14,16)18/h2-6,14-16,18H,7-11H2,1H3/t14-,15+,16+,18+,20-/m0/s1
InChIKeyZJFIEVYQMKTILP-QQRQNBNMSA-N
MW294.39 g/mol
LogP3.87
Rot. Bonds1

About (1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one

(1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one (PubChem CID 71614594) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one.

Molecular Properties

Compound Name(1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
PubChem CID71614594
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
SMILESCC1=C2C(=O)C[C@@H]3CC[C@H]4OC[C@H]([C@@H](c5ccccc5)C1)[C@@]234
InChIInChI=1S/C20H22O2/c1-12-9-15(13-5-3-2-4-6-13)16-11-22-18-8-7-14-10-17(21)19(12)20(14,16)18/h2-6,14-16,18H,7-11H2,1H3/t14-,15+,16+,18+,20-/m0/s1
InChIKeyZJFIEVYQMKTILP-QQRQNBNMSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one with MolForge

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Related Compounds

(3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 10730911
(1R,5R,8S,11S)-11-phenyl-5-propyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one
CID 15258137
(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
(4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 135068959
(1S,5S,8S,11R)-11-phenyl-5-propyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one
CID 139265877
(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57912558
(3aR,4R,5R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57912561
(4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 58058327
11-Methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 5254833
(1S,5S,8S,11R)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one
CID 10038046
(1R,5R,8S,11S)-5-methyl-11-phenyl-6-oxatricyclo[6.3.0.01,5]undecan-10-one
CID 10467608

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
The IUPAC name of (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) is (1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one.
What is the SMILES notation for (1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
The canonical SMILES for (1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one is CC1=C2C(=O)C[C@@H]3CC[C@H]4OC[C@H]([C@@H](c5ccccc5)C1)[C@@]234.
What is the InChIKey of (1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
The InChIKey is ZJFIEVYQMKTILP-QQRQNBNMSA-N. The full InChI is InChI=1S/C20H22O2/c1-12-9-15(13-5-3-2-4-6-13)16-11-22-18-8-7-14-10-17(21)19(12)20(14,16)18/h2-6,14-16,18H,7-11H2,1H3/t14-,15+,16+,18+,20-/m0/s1.
What are the key properties of (1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
(1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one has a molecular weight of 294.39 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,11S,14R)-7-methyl-5-phenyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one is sourced from PubChem (CID 71614594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).