(1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one

C16H20O2 — CID 138525497

IUPAC(1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one
SMILESCC1(C)CC(=O)C2=C1CC1CCC[C@]13C=C[C@H]2O3
InChIInChI=1S/C16H20O2/c1-15(2)9-12(17)14-11(15)8-10-4-3-6-16(10)7-5-13(14)18-16/h5,7,10,13H,3-4,6,8-9H2,1-2H3/t10?,13-,16+/m1/s1
InChIKeyGTGWWODZYYCCFE-BVPGBDNSSA-N
MW244.33 g/mol
LogP3.18
Rot. Bonds

About (1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one

(1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one (PubChem CID 138525497) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one.

Molecular Properties

Compound Name(1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one
PubChem CID138525497
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one
SMILESCC1(C)CC(=O)C2=C1CC1CCC[C@]13C=C[C@H]2O3
InChIInChI=1S/C16H20O2/c1-15(2)9-12(17)14-11(15)8-10-4-3-6-16(10)7-5-13(14)18-16/h5,7,10,13H,3-4,6,8-9H2,1-2H3/t10?,13-,16+/m1/s1
InChIKeyGTGWWODZYYCCFE-BVPGBDNSSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.18
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,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one?
The IUPAC name of (1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one (CID 138525497) is (1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one.
What is the SMILES notation for (1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one?
The canonical SMILES for (1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one is CC1(C)CC(=O)C2=C1CC1CCC[C@]13C=C[C@H]2O3.
What is the InChIKey of (1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one?
The InChIKey is GTGWWODZYYCCFE-BVPGBDNSSA-N. The full InChI is InChI=1S/C16H20O2/c1-15(2)9-12(17)14-11(15)8-10-4-3-6-16(10)7-5-13(14)18-16/h5,7,10,13H,3-4,6,8-9H2,1-2H3/t10?,13-,16+/m1/s1.
What are the key properties of (1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one?
(1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one has a molecular weight of 244.33 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one is sourced from PubChem (CID 138525497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).