10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one

C27H22O3 — CID 23650307

IUPAC10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one
SMILESCOc1ccc(-c2c3c(c4ccccc4c(=O)c2C)Cc2ccccc2-3)cc1OC
InChIInChI=1S/C27H22O3/c1-16-25(18-12-13-23(29-2)24(15-18)30-3)26-19-9-5-4-8-17(19)14-22(26)20-10-6-7-11-21(20)27(16)28/h4-13,15H,14H2,1-3H3
InChIKeyMYGTXRVPZPFBTR-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.76
Rot. Bonds3

About 10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one

10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one (PubChem CID 23650307) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is 10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one.

Molecular Properties

Compound Name10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one
PubChem CID23650307
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Name10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one
SMILESCOc1ccc(-c2c3c(c4ccccc4c(=O)c2C)Cc2ccccc2-3)cc1OC
InChIInChI=1S/C27H22O3/c1-16-25(18-12-13-23(29-2)24(15-18)30-3)26-19-9-5-4-8-17(19)14-22(26)20-10-6-7-11-21(20)27(16)28/h4-13,15H,14H2,1-3H3
InChIKeyMYGTXRVPZPFBTR-UHFFFAOYSA-N
XLogP5.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one with MolForge

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Related Compounds

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CID 10101903
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CID 142639417
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CID 24800556
3-(3,4-dimethoxyphenyl)-4-naphthalen-1-yl-2H-furan-5-one
CID 125282222
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CID 140540725
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CID 10500931
12,20-dimethylheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17(22),18,20,23,25,27-tridecaene
CID 157347842
5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione
CID 10752785
1-(2,3-dimethoxyphenyl)-9H-fluorene
CID 150272251
12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
CID 141002477
1-(3-methyl-4-phenylnaphthalen-2-yl)-9H-fluorene
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Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one?
The IUPAC name of 10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one (CID 23650307) is 10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one.
What is the SMILES notation for 10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one?
The canonical SMILES for 10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one is COc1ccc(-c2c3c(c4ccccc4c(=O)c2C)Cc2ccccc2-3)cc1OC.
What is the InChIKey of 10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one?
The InChIKey is MYGTXRVPZPFBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3/c1-16-25(18-12-13-23(29-2)24(15-18)30-3)26-19-9-5-4-8-17(19)14-22(26)20-10-6-7-11-21(20)27(16)28/h4-13,15H,14H2,1-3H3.
What are the key properties of 10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one?
10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one has a molecular weight of 394.47 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one is sourced from PubChem (CID 23650307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).