13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde

C23H26O4S — CID 118629929

IUPAC13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
SMILESCc1cc(OCC2CCS(=O)(=O)CC2)cc2c1-c1cc(C=O)ccc1CCC2
InChIInChI=1S/C23H26O4S/c1-16-11-21(27-15-17-7-9-28(25,26)10-8-17)13-20-4-2-3-19-6-5-18(14-24)12-22(19)23(16)20/h5-6,11-14,17H,2-4,7-10,15H2,1H3
InChIKeyQMCVVVQTSPGZDZ-UHFFFAOYSA-N
MW398.52 g/mol
LogP4.17
Rot. Bonds4

About 13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde

13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde (PubChem CID 118629929) has the molecular formula C23H26O4S and a molecular weight of 398.52 g/mol. Its IUPAC name is 13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde.

Molecular Properties

Compound Name13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
PubChem CID118629929
Molecular FormulaC23H26O4S
Molecular Weight398.52 g/mol
Exact Mass398.16
IUPAC Name13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
SMILESCc1cc(OCC2CCS(=O)(=O)CC2)cc2c1-c1cc(C=O)ccc1CCC2
InChIInChI=1S/C23H26O4S/c1-16-11-21(27-15-17-7-9-28(25,26)10-8-17)13-20-4-2-3-19-6-5-18(14-24)12-22(19)23(16)20/h5-6,11-14,17H,2-4,7-10,15H2,1H3
InChIKeyQMCVVVQTSPGZDZ-UHFFFAOYSA-N
XLogP4.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde?
The IUPAC name of 13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde (CID 118629929) is 13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde.
What is the SMILES notation for 13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde?
The canonical SMILES for 13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde is Cc1cc(OCC2CCS(=O)(=O)CC2)cc2c1-c1cc(C=O)ccc1CCC2.
What is the InChIKey of 13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde?
The InChIKey is QMCVVVQTSPGZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4S/c1-16-11-21(27-15-17-7-9-28(25,26)10-8-17)13-20-4-2-3-19-6-5-18(14-24)12-22(19)23(16)20/h5-6,11-14,17H,2-4,7-10,15H2,1H3.
What are the key properties of 13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde?
13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde has a molecular weight of 398.52 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde is sourced from PubChem (CID 118629929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).