9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate

C19H11ClO5S — CID 172863912

IUPAC9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate
SMILESCOC(=O)[s+]1cc(C(=O)[O-])c2c1-c1ccccc1Oc1ccc(Cl)cc1-2
InChIInChI=1S/C19H11ClO5S/c1-24-19(23)26-9-13(18(21)22)16-12-8-10(20)6-7-15(12)25-14-5-3-2-4-11(14)17(16)26/h2-9H,1H3
InChIKeyZSMMUVLQDGGKEL-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.51
Rot. Bonds2

About 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate

9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate (PubChem CID 172863912) has the molecular formula C19H11ClO5S and a molecular weight of 386.81 g/mol. Its IUPAC name is 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate.

Molecular Properties

Compound Name9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate
PubChem CID172863912
Molecular FormulaC19H11ClO5S
Molecular Weight386.81 g/mol
Exact Mass386.00
IUPAC Name9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate
SMILESCOC(=O)[s+]1cc(C(=O)[O-])c2c1-c1ccccc1Oc1ccc(Cl)cc1-2
InChIInChI=1S/C19H11ClO5S/c1-24-19(23)26-9-13(18(21)22)16-12-8-10(20)6-7-15(12)25-14-5-3-2-4-11(14)17(16)26/h2-9H,1H3
InChIKeyZSMMUVLQDGGKEL-UHFFFAOYSA-N
XLogP4.51
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate with MolForge

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Related Compounds

9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylic acid
CID 172863913
9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid
CID 10172781
5-chloro-2-methoxybenzoate
CID 6933314
3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid
CID 59800201
dimethyl 2-xanthen-9-ylidenepropanedioate
CID 15263203
azulene-1,3-dicarboxylate
CID 140764257
4-chloro-2-(2-methoxyphenyl)benzoic acid
CID 53225407
4-(17-chloro-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)but-3-en-2-one
CID 68886590
(5-chloro-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 65351116
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid
CID 67980037
5-chloro-2-(2-methoxyphenyl)benzoic acid
CID 39232682
methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 59800196

Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate?
The IUPAC name of 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate (CID 172863912) is 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate.
What is the SMILES notation for 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate?
The canonical SMILES for 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate is COC(=O)[s+]1cc(C(=O)[O-])c2c1-c1ccccc1Oc1ccc(Cl)cc1-2.
What is the InChIKey of 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate?
The InChIKey is ZSMMUVLQDGGKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClO5S/c1-24-19(23)26-9-13(18(21)22)16-12-8-10(20)6-7-15(12)25-14-5-3-2-4-11(14)17(16)26/h2-9H,1H3.
What are the key properties of 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate?
9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate has a molecular weight of 386.81 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-methoxycarbonyl-13-oxa-3-thioniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-5-carboxylate is sourced from PubChem (CID 172863912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).