11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde

C30H20O4S6 — CID 170227344

IUPAC11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde
SMILESCC1(C)Oc2cc(C=O)sc2-c2sc(-c3cc4sc(-c5cc6c(s5)-c5sc(C=O)cc5OC6(C)C)cc4s3)cc21
InChIInChI=1S/C30H20O4S6/c1-29(2)15-7-19(39-25(15)27-17(33-29)5-13(11-31)35-27)21-9-23-24(37-21)10-22(38-23)20-8-16-26(40-20)28-18(34-30(16,3)4)6-14(12-32)36-28/h5-12H,1-4H3
InChIKeyIIJQLGLWPWTDAA-UHFFFAOYSA-N
MW636.89 g/mol
LogP10.76
Rot. Bonds4

About 11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde

11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde (PubChem CID 170227344) has the molecular formula C30H20O4S6 and a molecular weight of 636.89 g/mol. Its IUPAC name is 11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde
PubChem CID170227344
Molecular FormulaC30H20O4S6
Molecular Weight636.89 g/mol
Exact Mass635.97
IUPAC Name11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde
SMILESCC1(C)Oc2cc(C=O)sc2-c2sc(-c3cc4sc(-c5cc6c(s5)-c5sc(C=O)cc5OC6(C)C)cc4s3)cc21
InChIInChI=1S/C30H20O4S6/c1-29(2)15-7-19(39-25(15)27-17(33-29)5-13(11-31)35-27)21-9-23-24(37-21)10-22(38-23)20-8-16-26(40-20)28-18(34-30(16,3)4)6-14(12-32)36-28/h5-12H,1-4H3
InChIKeyIIJQLGLWPWTDAA-UHFFFAOYSA-N
XLogP10.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.89
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde?
The IUPAC name of 11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde (CID 170227344) is 11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde.
What is the SMILES notation for 11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde?
The canonical SMILES for 11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde is CC1(C)Oc2cc(C=O)sc2-c2sc(-c3cc4sc(-c5cc6c(s5)-c5sc(C=O)cc5OC6(C)C)cc4s3)cc21.
What is the InChIKey of 11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde?
The InChIKey is IIJQLGLWPWTDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O4S6/c1-29(2)15-7-19(39-25(15)27-17(33-29)5-13(11-31)35-27)21-9-23-24(37-21)10-22(38-23)20-8-16-26(40-20)28-18(34-30(16,3)4)6-14(12-32)36-28/h5-12H,1-4H3.
What are the key properties of 11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde?
11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde has a molecular weight of 636.89 g/mol, XLogP of 10.76, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-(4-formyl-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)thieno[3,2-b]thiophen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde is sourced from PubChem (CID 170227344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).