(1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one

C18H20O2 — CID 10492139

IUPAC(1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one
SMILESCC1=C2[C@@H](C)COC(=O)[C@]23Cc2ccccc2[C@H](C1)C3
InChIInChI=1S/C18H20O2/c1-11-7-14-9-18(8-13-5-3-4-6-15(13)14)16(11)12(2)10-20-17(18)19/h3-6,12,14H,7-10H2,1-2H3/t12-,14+,18-/m0/s1
InChIKeyXQNQQPAPUPOGPU-WRSAYESZSA-N
MW268.36 g/mol
LogP3.62
Rot. Bonds

About (1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one

(1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one (PubChem CID 10492139) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one.

Molecular Properties

Compound Name(1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one
PubChem CID10492139
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one
SMILESCC1=C2[C@@H](C)COC(=O)[C@]23Cc2ccccc2[C@H](C1)C3
InChIInChI=1S/C18H20O2/c1-11-7-14-9-18(8-13-5-3-4-6-15(13)14)16(11)12(2)10-20-17(18)19/h3-6,12,14H,7-10H2,1-2H3/t12-,14+,18-/m0/s1
InChIKeyXQNQQPAPUPOGPU-WRSAYESZSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one?
The IUPAC name of (1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one (CID 10492139) is (1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one.
What is the SMILES notation for (1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one?
The canonical SMILES for (1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one is CC1=C2[C@@H](C)COC(=O)[C@]23Cc2ccccc2[C@H](C1)C3.
What is the InChIKey of (1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one?
The InChIKey is XQNQQPAPUPOGPU-WRSAYESZSA-N. The full InChI is InChI=1S/C18H20O2/c1-11-7-14-9-18(8-13-5-3-4-6-15(13)14)16(11)12(2)10-20-17(18)19/h3-6,12,14H,7-10H2,1-2H3/t12-,14+,18-/m0/s1.
What are the key properties of (1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one?
(1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one has a molecular weight of 268.36 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13R)-11,13-dimethyl-15-oxatetracyclo[7.7.1.01,12.03,8]heptadeca-3,5,7,11-tetraen-16-one is sourced from PubChem (CID 10492139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).