ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate

C16H23O7PS — CID 146015122

IUPACethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate
SMILESCCOC(=O)C1=C(OC)c2cc(CP(=O)(OCC)OCC)oc2CS1
InChIInChI=1S/C16H23O7PS/c1-5-20-16(17)15-14(19-4)12-8-11(23-13(12)10-25-15)9-24(18,21-6-2)22-7-3/h8H,5-7,9-10H2,1-4H3
InChIKeyCCOOCNVNRYKYFX-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.17
Rot. Bonds9

About ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate

ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate (PubChem CID 146015122) has the molecular formula C16H23O7PS and a molecular weight of 390.39 g/mol. Its IUPAC name is ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate
PubChem CID146015122
Molecular FormulaC16H23O7PS
Molecular Weight390.39 g/mol
Exact Mass390.09
IUPAC Nameethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate
SMILESCCOC(=O)C1=C(OC)c2cc(CP(=O)(OCC)OCC)oc2CS1
InChIInChI=1S/C16H23O7PS/c1-5-20-16(17)15-14(19-4)12-8-11(23-13(12)10-25-15)9-24(18,21-6-2)22-7-3/h8H,5-7,9-10H2,1-4H3
InChIKeyCCOOCNVNRYKYFX-UHFFFAOYSA-N
XLogP4.17
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(diethoxyphosphorylmethyl)-1,3-oxazole-2-carboxylate
CID 164602395
ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
CID 133064567
ethyl 3-(diethoxyphosphorylmethyl)-1,2-oxazole-5-carboxylate
CID 71415665
ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate
CID 132993069
5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran
CID 134975126
ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
CID 58572810
ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-3-carboxylate
CID 132992974
ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
CID 133064995
ethyl 2-diethoxyphosphorylacetate
CID 10911236
methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
CID 169170687
ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate
CID 54172834
4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid
CID 125492347

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate?
The IUPAC name of ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate (CID 146015122) is ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate.
What is the SMILES notation for ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate?
The canonical SMILES for ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate is CCOC(=O)C1=C(OC)c2cc(CP(=O)(OCC)OCC)oc2CS1.
What is the InChIKey of ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate?
The InChIKey is CCOOCNVNRYKYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O7PS/c1-5-20-16(17)15-14(19-4)12-8-11(23-13(12)10-25-15)9-24(18,21-6-2)22-7-3/h8H,5-7,9-10H2,1-4H3.
What are the key properties of ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate?
ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate has a molecular weight of 390.39 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate is sourced from PubChem (CID 146015122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).