(1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one

C15H16O2 — CID 102224583

IUPAC(1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one
SMILESC[C@@]12C[C@H]3CCC[C@]3(O1)C(=O)c1ccccc12
InChIInChI=1S/C15H16O2/c1-14-9-10-5-4-8-15(10,17-14)13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-,14+,15-/m1/s1
InChIKeyBXWIAYJPIKQYDK-WKPIXPDZSA-N
MW228.29 g/mol
LogP3.06
Rot. Bonds

About (1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one

(1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one (PubChem CID 102224583) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one.

Molecular Properties

Compound Name(1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one
PubChem CID102224583
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one
SMILESC[C@@]12C[C@H]3CCC[C@]3(O1)C(=O)c1ccccc12
InChIInChI=1S/C15H16O2/c1-14-9-10-5-4-8-15(10,17-14)13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-,14+,15-/m1/s1
InChIKeyBXWIAYJPIKQYDK-WKPIXPDZSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one with MolForge

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Related Compounds

(1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one
CID 124923825
3a-methyl-1,2,3,10a-tetrahydrocyclopenta[b][1]benzoxepine-4,5-dione
CID 10489622
(2S,3'R)-3'-cyclohexylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 11139739
spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]
CID 123717351
3'-hydroxy-2-methylspiro[3H-isoquinoline-4,1'-cyclohexane]-1-one
CID 156775286
(1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene
CID 102526182
(1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one
CID 132839335
(1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one
CID 71623807
(1R,8S,9R,13R,15R)-9-phenyl-10,19-dioxapentacyclo[11.5.1.01,15.02,7.08,13]nonadeca-2,4,6-triene
CID 139183275
(1R,9R)-10,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-one
CID 70887532
(4bR,5aS,9aR,10aS)-4b,10a-dihydroxy-5,10-dimethoxy-5a,6,7,8,9,9a-hexahydroindeno[1,2-b]quinoxalin-11-one
CID 7263915
tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate
CID 102319397

Frequently Asked Questions

What is the IUPAC name of (1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one?
The IUPAC name of (1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one (CID 102224583) is (1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one.
What is the SMILES notation for (1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one?
The canonical SMILES for (1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one is C[C@@]12C[C@H]3CCC[C@]3(O1)C(=O)c1ccccc12.
What is the InChIKey of (1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one?
The InChIKey is BXWIAYJPIKQYDK-WKPIXPDZSA-N. The full InChI is InChI=1S/C15H16O2/c1-14-9-10-5-4-8-15(10,17-14)13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-,14+,15-/m1/s1.
What are the key properties of (1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one?
(1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one has a molecular weight of 228.29 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11R)-9-methyl-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-trien-2-one is sourced from PubChem (CID 102224583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).