6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid

C21H26O4S2 — CID 177494231

IUPAC6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid
SMILESO=C(O)CCCCCC1(CCCCCC(=O)O)c2ccsc2-c2sccc21
InChIInChI=1S/C21H26O4S2/c22-17(23)7-3-1-5-11-21(12-6-2-4-8-18(24)25)15-9-13-26-19(15)20-16(21)10-14-27-20/h9-10,13-14H,1-8,11-12H2,(H,22,23)(H,24,25)
InChIKeyHXRMXDUMQGJXBS-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.15
Rot. Bonds12

About 6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid

6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid (PubChem CID 177494231) has the molecular formula C21H26O4S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid.

Molecular Properties

Compound Name6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid
PubChem CID177494231
Molecular FormulaC21H26O4S2
Molecular Weight406.57 g/mol
Exact Mass406.13
IUPAC Name6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid
SMILESO=C(O)CCCCCC1(CCCCCC(=O)O)c2ccsc2-c2sccc21
InChIInChI=1S/C21H26O4S2/c22-17(23)7-3-1-5-11-21(12-6-2-4-8-18(24)25)15-9-13-26-19(15)20-16(21)10-14-27-20/h9-10,13-14H,1-8,11-12H2,(H,22,23)(H,24,25)
InChIKeyHXRMXDUMQGJXBS-UHFFFAOYSA-N
XLogP6.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58435013
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
octanedioic acid;bis(1,3-thiazol-2-amine)
CID 139147698
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 162166139

Frequently Asked Questions

What is the IUPAC name of 6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid?
The IUPAC name of 6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid (CID 177494231) is 6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid.
What is the SMILES notation for 6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid?
The canonical SMILES for 6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid is O=C(O)CCCCCC1(CCCCCC(=O)O)c2ccsc2-c2sccc21.
What is the InChIKey of 6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid?
The InChIKey is HXRMXDUMQGJXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4S2/c22-17(23)7-3-1-5-11-21(12-6-2-4-8-18(24)25)15-9-13-26-19(15)20-16(21)10-14-27-20/h9-10,13-14H,1-8,11-12H2,(H,22,23)(H,24,25).
What are the key properties of 6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid?
6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid has a molecular weight of 406.57 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid is sourced from PubChem (CID 177494231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).