7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene

C22H16O2S — CID 135231094

IUPAC7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
SMILESCOc1ccc2c(ccc3c4ccc5cc(OC)ccc5c4sc23)c1
InChIInChI=1S/C22H16O2S/c1-23-15-5-9-17-13(11-15)3-7-19-20-8-4-14-12-16(24-2)6-10-18(14)22(20)25-21(17)19/h3-12H,1-2H3
InChIKeyYCHSCZXORIXKJM-UHFFFAOYSA-N
MW344.44 g/mol
LogP6.38
Rot. Bonds2

About 7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene

7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene (PubChem CID 135231094) has the molecular formula C22H16O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene.

Molecular Properties

Compound Name7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
PubChem CID135231094
Molecular FormulaC22H16O2S
Molecular Weight344.44 g/mol
Exact Mass344.09
IUPAC Name7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
SMILESCOc1ccc2c(ccc3c4ccc5cc(OC)ccc5c4sc23)c1
InChIInChI=1S/C22H16O2S/c1-23-15-5-9-17-13(11-15)3-7-19-20-8-4-14-12-16(24-2)6-10-18(14)22(20)25-21(17)19/h3-12H,1-2H3
InChIKeyYCHSCZXORIXKJM-UHFFFAOYSA-N
XLogP6.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene with MolForge

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Related Compounds

7-methoxy-2-methylbenzo[g][1]benzothiole
CID 5260119
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
2,6-dimethoxy-1-methylnaphthalene
CID 68950467
1,3,7-trimethoxynaphthalene
CID 102088907
2,6-dimethoxy-1-(4-methoxyphenyl)naphthalene
CID 139203574
2-methoxy-6-(4-methoxyphenyl)naphthalene
CID 11149734
2,3,4,7-tetramethoxyphenanthrene
CID 11437978
6,9-dimethoxyphenanthro[9,10-b]thiophene
CID 89375674
2,5-bis[5-(6-methoxynaphthalen-2-yl)thiophen-2-yl]thiophene
CID 102235498
2,6-dimethoxynaphthalene-1-carbaldehyde
CID 12583354
6,20-dimethoxy-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 162453579
2-methoxy-6-[(2-methylpropan-2-yl)oxy]naphthalene
CID 155296690

Frequently Asked Questions

What is the IUPAC name of 7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene?
The IUPAC name of 7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene (CID 135231094) is 7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene.
What is the SMILES notation for 7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene?
The canonical SMILES for 7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene is COc1ccc2c(ccc3c4ccc5cc(OC)ccc5c4sc23)c1.
What is the InChIKey of 7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene?
The InChIKey is YCHSCZXORIXKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2S/c1-23-15-5-9-17-13(11-15)3-7-19-20-8-4-14-12-16(24-2)6-10-18(14)22(20)25-21(17)19/h3-12H,1-2H3.
What are the key properties of 7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene?
7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene has a molecular weight of 344.44 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene is sourced from PubChem (CID 135231094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).