15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde

C16H8O2S4 — CID 87693403

IUPAC15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde
SMILESCOc1cc2sc3cc4c(cc3c2s1)sc1cc(C=O)sc14
InChIInChI=1S/C16H8O2S4/c1-18-14-5-13-16(22-14)9-4-10-8(3-11(9)21-13)15-12(20-10)2-7(6-17)19-15/h2-6H,1H3
InChIKeyRTVSXIKUPWJBFL-UHFFFAOYSA-N
MW360.51 g/mol
LogP6.37
Rot. Bonds2

About 15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde

15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde (PubChem CID 87693403) has the molecular formula C16H8O2S4 and a molecular weight of 360.51 g/mol. Its IUPAC name is 15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde.

Molecular Properties

Compound Name15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde
PubChem CID87693403
Molecular FormulaC16H8O2S4
Molecular Weight360.51 g/mol
Exact Mass359.94
IUPAC Name15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde
SMILESCOc1cc2sc3cc4c(cc3c2s1)sc1cc(C=O)sc14
InChIInChI=1S/C16H8O2S4/c1-18-14-5-13-16(22-14)9-4-10-8(3-11(9)21-13)15-12(20-10)2-7(6-17)19-15/h2-6H,1H3
InChIKeyRTVSXIKUPWJBFL-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde?
The IUPAC name of 15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde (CID 87693403) is 15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde.
What is the SMILES notation for 15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde?
The canonical SMILES for 15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde is COc1cc2sc3cc4c(cc3c2s1)sc1cc(C=O)sc14.
What is the InChIKey of 15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde?
The InChIKey is RTVSXIKUPWJBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O2S4/c1-18-14-5-13-16(22-14)9-4-10-8(3-11(9)21-13)15-12(20-10)2-7(6-17)19-15/h2-6H,1H3.
What are the key properties of 15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde?
15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde has a molecular weight of 360.51 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methoxy-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6-carbaldehyde is sourced from PubChem (CID 87693403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).