16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one

C20H22O3 — CID 143270641

IUPAC16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one
SMILESCOc1ccc2oc3c(c2c1)C1=C(CCC3=O)C(C)(C)CCC1
InChIInChI=1S/C20H22O3/c1-20(2)10-4-5-13-15(20)7-8-16(21)19-18(13)14-11-12(22-3)6-9-17(14)23-19/h6,9,11H,4-5,7-8,10H2,1-3H3
InChIKeyFQRVOGZHSGSNKN-UHFFFAOYSA-N
MW310.39 g/mol
LogP5.38
Rot. Bonds1

About 16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one

16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one (PubChem CID 143270641) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one.

Molecular Properties

Compound Name16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one
PubChem CID143270641
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one
SMILESCOc1ccc2oc3c(c2c1)C1=C(CCC3=O)C(C)(C)CCC1
InChIInChI=1S/C20H22O3/c1-20(2)10-4-5-13-15(20)7-8-16(21)19-18(13)14-11-12(22-3)6-9-17(14)23-19/h6,9,11H,4-5,7-8,10H2,1-3H3
InChIKeyFQRVOGZHSGSNKN-UHFFFAOYSA-N
XLogP5.38
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.39
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one?
The IUPAC name of 16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one (CID 143270641) is 16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one.
What is the SMILES notation for 16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one?
The canonical SMILES for 16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one is COc1ccc2oc3c(c2c1)C1=C(CCC3=O)C(C)(C)CCC1.
What is the InChIKey of 16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one?
The InChIKey is FQRVOGZHSGSNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-20(2)10-4-5-13-15(20)7-8-16(21)19-18(13)14-11-12(22-3)6-9-17(14)23-19/h6,9,11H,4-5,7-8,10H2,1-3H3.
What are the key properties of 16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one?
16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one has a molecular weight of 310.39 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-6,6-dimethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),13(18),14,16-pentaen-10-one is sourced from PubChem (CID 143270641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).