[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate

C21H26N3O8P — CID 10576653

IUPAC[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(OCCC#N)OCCC#N)O[C@H]2c1cccc(C(N)=O)c1
InChIInChI=1S/C21H26N3O8P/c1-21(2)31-18-16(13-29-33(26,27-10-4-8-22)28-11-5-9-23)30-17(19(18)32-21)14-6-3-7-15(12-14)20(24)25/h3,6-7,12,16-19H,4-5,10-11,13H2,1-2H3,(H2,24,25)/t16-,17+,18-,19+/m1/s1
InChIKeyYCOGIQJYKHJJSH-HCXYKTFWSA-N
MW479.43 g/mol
LogP2.73
Rot. Bonds11

About [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate

[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate (PubChem CID 10576653) has the molecular formula C21H26N3O8P and a molecular weight of 479.43 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate
PubChem CID10576653
Molecular FormulaC21H26N3O8P
Molecular Weight479.43 g/mol
Exact Mass479.15
IUPAC Name[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(OCCC#N)OCCC#N)O[C@H]2c1cccc(C(N)=O)c1
InChIInChI=1S/C21H26N3O8P/c1-21(2)31-18-16(13-29-33(26,27-10-4-8-22)28-11-5-9-23)30-17(19(18)32-21)14-6-3-7-15(12-14)20(24)25/h3,6-7,12,16-19H,4-5,10-11,13H2,1-2H3,(H2,24,25)/t16-,17+,18-,19+/m1/s1
InChIKeyYCOGIQJYKHJJSH-HCXYKTFWSA-N
XLogP2.73
TPSA163.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate?
The IUPAC name of [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate (CID 10576653) is [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate.
What is the SMILES notation for [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate?
The canonical SMILES for [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(OCCC#N)OCCC#N)O[C@H]2c1cccc(C(N)=O)c1.
What is the InChIKey of [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate?
The InChIKey is YCOGIQJYKHJJSH-HCXYKTFWSA-N. The full InChI is InChI=1S/C21H26N3O8P/c1-21(2)31-18-16(13-29-33(26,27-10-4-8-22)28-11-5-9-23)30-17(19(18)32-21)14-6-3-7-15(12-14)20(24)25/h3,6-7,12,16-19H,4-5,10-11,13H2,1-2H3,(H2,24,25)/t16-,17+,18-,19+/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate?
[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate has a molecular weight of 479.43 g/mol, XLogP of 2.73, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bis(2-cyanoethyl) phosphate is sourced from PubChem (CID 10576653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).