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

C22H24O5S — CID 118619239

IUPAC13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
SMILESO=Cc1ccc2c(c1)-c1ccc(OCC3(O)CCS(=O)(=O)CC3)cc1CCC2
InChIInChI=1S/C22H24O5S/c23-14-16-4-5-17-2-1-3-18-13-19(6-7-20(18)21(17)12-16)27-15-22(24)8-10-28(25,26)11-9-22/h4-7,12-14,24H,1-3,8-11,15H2
InChIKeyROBQWBYCUBVMDV-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.97
Rot. Bonds4

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

13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde (PubChem CID 118619239) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is 13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde.

Molecular Properties

Compound Name13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
PubChem CID118619239
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Name13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
SMILESO=Cc1ccc2c(c1)-c1ccc(OCC3(O)CCS(=O)(=O)CC3)cc1CCC2
InChIInChI=1S/C22H24O5S/c23-14-16-4-5-17-2-1-3-18-13-19(6-7-20(18)21(17)12-16)27-15-22(24)8-10-28(25,26)11-9-22/h4-7,12-14,24H,1-3,8-11,15H2
InChIKeyROBQWBYCUBVMDV-UHFFFAOYSA-N
XLogP2.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[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-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde?
The IUPAC name of 13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde (CID 118619239) is 13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde.
What is the SMILES notation for 13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde?
The canonical SMILES for 13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde is O=Cc1ccc2c(c1)-c1ccc(OCC3(O)CCS(=O)(=O)CC3)cc1CCC2.
What is the InChIKey of 13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde?
The InChIKey is ROBQWBYCUBVMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5S/c23-14-16-4-5-17-2-1-3-18-13-19(6-7-20(18)21(17)12-16)27-15-22(24)8-10-28(25,26)11-9-22/h4-7,12-14,24H,1-3,8-11,15H2.
What are the key properties of 13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde?
13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde has a molecular weight of 400.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde is sourced from PubChem (CID 118619239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).