13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene

C23H18Cl2O2 — CID 14811251

IUPAC13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene
SMILESCOc1ccc(OC)c2c1C1c3cccc(Cl)c3C2(C)c2c(Cl)cccc21
InChIInChI=1S/C23H18Cl2O2/c1-23-20-12(6-4-8-14(20)24)18(13-7-5-9-15(25)21(13)23)19-16(26-2)10-11-17(27-3)22(19)23/h4-11,18H,1-3H3
InChIKeyYNCNFTZABDTHQQ-UHFFFAOYSA-N
MW397.30 g/mol
LogP6.17
Rot. Bonds2

About 13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene

13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene (PubChem CID 14811251) has the molecular formula C23H18Cl2O2 and a molecular weight of 397.30 g/mol. Its IUPAC name is 13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene
PubChem CID14811251
Molecular FormulaC23H18Cl2O2
Molecular Weight397.30 g/mol
Exact Mass396.07
IUPAC Name13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene
SMILESCOc1ccc(OC)c2c1C1c3cccc(Cl)c3C2(C)c2c(Cl)cccc21
InChIInChI=1S/C23H18Cl2O2/c1-23-20-12(6-4-8-14(20)24)18(13-7-5-9-15(25)21(13)23)19-16(26-2)10-11-17(27-3)22(19)23/h4-11,18H,1-3H3
InChIKeyYNCNFTZABDTHQQ-UHFFFAOYSA-N
XLogP6.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.30
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

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CID 15498245
1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15148301
2-(2-chloro-6-methoxyphenyl)cyclopropan-1-amine
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(1S)-7-chloro-4-methoxy-3,3-dimethyl-1,2-dihydroinden-1-amine
CID 104546591
5-(2-chloro-6-methoxyphenyl)-1,3-oxazolidine-2,4-dione
CID 13092015
3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
CID 4224088
(1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
CID 95564315
2-methoxy-7-phenylbicyclo[4.1.0]hepta-1(6),2,4-triene
CID 174806926
10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
CID 132777321
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Frequently Asked Questions

What is the IUPAC name of 13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene?
The IUPAC name of 13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene (CID 14811251) is 13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene?
The canonical SMILES for 13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene is COc1ccc(OC)c2c1C1c3cccc(Cl)c3C2(C)c2c(Cl)cccc21.
What is the InChIKey of 13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene?
The InChIKey is YNCNFTZABDTHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2O2/c1-23-20-12(6-4-8-14(20)24)18(13-7-5-9-15(25)21(13)23)19-16(26-2)10-11-17(27-3)22(19)23/h4-11,18H,1-3H3.
What are the key properties of 13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene?
13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene has a molecular weight of 397.30 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 14811251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).