bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol

C14H20O5S — CID 67167227

IUPACbicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol
SMILESO=S1(=O)CCOCC(O)COCC1.c1ccc2c(c1)C2
InChIInChI=1S/C7H14O5S.C7H6/c8-7-5-11-1-3-13(9,10)4-2-12-6-7;1-2-4-7-5-6(7)3-1/h7-8H,1-6H2;1-4H,5H2
InChIKeyBFGRPXYDEKAEEP-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.40
Rot. Bonds

About bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol

bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol (PubChem CID 67167227) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol.

Molecular Properties

Compound Namebicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol
PubChem CID67167227
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Namebicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol
SMILESO=S1(=O)CCOCC(O)COCC1.c1ccc2c(c1)C2
InChIInChI=1S/C7H14O5S.C7H6/c8-7-5-11-1-3-13(9,10)4-2-12-6-7;1-2-4-7-5-6(7)3-1/h7-8H,1-6H2;1-4H,5H2
InChIKeyBFGRPXYDEKAEEP-UHFFFAOYSA-N
XLogP0.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol with MolForge

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Related Compounds

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CID 2842815
1-(Benzylsulfinyl)-3-ethoxy-2-propanol
CID 3670604
1-(Benzylsulfinyl)-3-isopropoxy-2-propanol
CID 2843110
1-(Benzylsulfinyl)-3-methoxy-2-propanol
CID 2842591
2-[2-[(4-Fluorophenyl)methylsulfonyl]ethoxy]ethanol
CID 52732373
2-[2-[(3-Fluorophenyl)methylsulfonyl]ethoxy]ethanol
CID 52732378
2-[2-[(2-Fluorophenyl)methylsulfonyl]ethoxy]ethanol
CID 110902596
1-(Allyloxy)-3-(benzylsulfonyl)-2-propanol
CID 2842839
1-(Allyloxy)-3-(benzylsulfinyl)-2-propanol
CID 5338958
1-(Benzylsulfonyl)-3-methoxy-2-propanol
CID 6456201
1-(Benzylsulfonyl)-3-ethoxy-2-propanol
CID 44827877
1-(Benzylsulfonyl)-3-methyl-2,3-butanediol
CID 171983564

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol?
The IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol (CID 67167227) is bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol.
What is the SMILES notation for bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol?
The canonical SMILES for bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol is O=S1(=O)CCOCC(O)COCC1.c1ccc2c(c1)C2.
What is the InChIKey of bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol?
The InChIKey is BFGRPXYDEKAEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S.C7H6/c8-7-5-11-1-3-13(9,10)4-2-12-6-7;1-2-4-7-5-6(7)3-1/h7-8H,1-6H2;1-4H,5H2.
What are the key properties of bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol?
bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol has a molecular weight of 300.38 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol is sourced from PubChem (CID 67167227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).