12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one

C22H18O3 — CID 146170189

IUPAC12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one
SMILESCC1(C)c2cc3ccccc3cc2C2(c3ccccc3)OC1OC2=O
InChIInChI=1S/C22H18O3/c1-21(2)17-12-14-8-6-7-9-15(14)13-18(17)22(16-10-4-3-5-11-16)19(23)24-20(21)25-22/h3-13,20H,1-2H3
InChIKeyBWRKMOXKQAMSBD-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.27
Rot. Bonds1

About 12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one

12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one (PubChem CID 146170189) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one.

Molecular Properties

Compound Name12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one
PubChem CID146170189
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one
SMILESCC1(C)c2cc3ccccc3cc2C2(c3ccccc3)OC1OC2=O
InChIInChI=1S/C22H18O3/c1-21(2)17-12-14-8-6-7-9-15(14)13-18(17)22(16-10-4-3-5-11-16)19(23)24-20(21)25-22/h3-13,20H,1-2H3
InChIKeyBWRKMOXKQAMSBD-UHFFFAOYSA-N
XLogP4.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one?
The IUPAC name of 12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one (CID 146170189) is 12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one.
What is the SMILES notation for 12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one?
The canonical SMILES for 12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one is CC1(C)c2cc3ccccc3cc2C2(c3ccccc3)OC1OC2=O.
What is the InChIKey of 12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one?
The InChIKey is BWRKMOXKQAMSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3/c1-21(2)17-12-14-8-6-7-9-15(14)13-18(17)22(16-10-4-3-5-11-16)19(23)24-20(21)25-22/h3-13,20H,1-2H3.
What are the key properties of 12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one?
12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one has a molecular weight of 330.38 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one is sourced from PubChem (CID 146170189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).