1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one

C17H18O2 — CID 90254217

IUPAC1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one
SMILESCC12CCC(C)(CC1)c1c2oc(=O)c2ccccc12
InChIInChI=1S/C17H18O2/c1-16-7-9-17(2,10-8-16)14-13(16)11-5-3-4-6-12(11)15(18)19-14/h3-6H,7-10H2,1-2H3
InChIKeyPFJAVDYUTPCHOB-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.90
Rot. Bonds

About 1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one

1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one (PubChem CID 90254217) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one.

Molecular Properties

Compound Name1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one
PubChem CID90254217
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one
SMILESCC12CCC(C)(CC1)c1c2oc(=O)c2ccccc12
InChIInChI=1S/C17H18O2/c1-16-7-9-17(2,10-8-16)14-13(16)11-5-3-4-6-12(11)15(18)19-14/h3-6H,7-10H2,1-2H3
InChIKeyPFJAVDYUTPCHOB-UHFFFAOYSA-N
XLogP3.90
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one?
The IUPAC name of 1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one (CID 90254217) is 1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one.
What is the SMILES notation for 1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one?
The canonical SMILES for 1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one is CC12CCC(C)(CC1)c1c2oc(=O)c2ccccc12.
What is the InChIKey of 1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one?
The InChIKey is PFJAVDYUTPCHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-16-7-9-17(2,10-8-16)14-13(16)11-5-3-4-6-12(11)15(18)19-14/h3-6H,7-10H2,1-2H3.
What are the key properties of 1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one?
1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one has a molecular weight of 254.33 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one is sourced from PubChem (CID 90254217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).