14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid

C18H16O3S — CID 70380755

IUPAC14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Sc1cc3c(cc1CC2)C(O)CC3
InChIInChI=1S/C18H16O3S/c19-15-6-5-11-8-17-12(7-14(11)15)3-1-10-2-4-13(18(20)21)9-16(10)22-17/h2,4,7-9,15,19H,1,3,5-6H2,(H,20,21)
InChIKeyVWFCRUPOTXJLCV-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.61
Rot. Bonds1

About 14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid

14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid (PubChem CID 70380755) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid
PubChem CID70380755
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Sc1cc3c(cc1CC2)C(O)CC3
InChIInChI=1S/C18H16O3S/c19-15-6-5-11-8-17-12(7-14(11)15)3-1-10-2-4-13(18(20)21)9-16(10)22-17/h2,4,7-9,15,19H,1,3,5-6H2,(H,20,21)
InChIKeyVWFCRUPOTXJLCV-UHFFFAOYSA-N
XLogP3.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid with MolForge

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Related Compounds

(3S)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 155904489
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
2,3-dihydro-1H-indene-1,6-dicarboxylic acid;N,N-dimethylmethanamine
CID 174646210
6-chloro-2,3-dihydro-1H-inden-1-ol
CID 42614780
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 107684568
1-(cyclopropylamino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 105471083
1-(azetidin-1-yl)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 105471084
carbon dioxide;ethane;1-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)ethanone
CID 143343093
2-methyl-1,2,3,4-tetrahydroquinoline-7-carboxylic acid
CID 86099294
6-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 23359820
4-fluoro-3-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]benzoic acid
CID 107682090

Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid?
The IUPAC name of 14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid (CID 70380755) is 14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid.
What is the SMILES notation for 14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid?
The canonical SMILES for 14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid is O=C(O)c1ccc2c(c1)Sc1cc3c(cc1CC2)C(O)CC3.
What is the InChIKey of 14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid?
The InChIKey is VWFCRUPOTXJLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c19-15-6-5-11-8-17-12(7-14(11)15)3-1-10-2-4-13(18(20)21)9-16(10)22-17/h2,4,7-9,15,19H,1,3,5-6H2,(H,20,21).
What are the key properties of 14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid?
14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-5-carboxylic acid is sourced from PubChem (CID 70380755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).