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

C15H19NO8P- — CID 168832126

IUPAC[(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
SMILESCC1(C)OC2[C@@H](c3cccc(C(N)=O)c3)O[C@@H](COP(=O)([O-])O)[C@H]2O1
InChIInChI=1S/C15H20NO8P/c1-15(2)23-12-10(7-21-25(18,19)20)22-11(13(12)24-15)8-4-3-5-9(6-8)14(16)17/h3-6,10-13H,7H2,1-2H3,(H2,16,17)(H2,18,19,20)/p-1/t10-,11+,12+,13?/m0/s1
InChIKeyXXKQVPOQFMQSRV-VCKSIFHUSA-M
MW372.29 g/mol
LogP0.22
Rot. Bonds5

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

[(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate (PubChem CID 168832126) has the molecular formula C15H19NO8P- and a molecular weight of 372.29 g/mol. Its IUPAC name is [(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
PubChem CID168832126
Molecular FormulaC15H19NO8P-
Molecular Weight372.29 g/mol
Exact Mass372.09
IUPAC Name[(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
SMILESCC1(C)OC2[C@@H](c3cccc(C(N)=O)c3)O[C@@H](COP(=O)([O-])O)[C@H]2O1
InChIInChI=1S/C15H20NO8P/c1-15(2)23-12-10(7-21-25(18,19)20)22-11(13(12)24-15)8-4-3-5-9(6-8)14(16)17/h3-6,10-13H,7H2,1-2H3,(H2,16,17)(H2,18,19,20)/p-1/t10-,11+,12+,13?/m0/s1
InChIKeyXXKQVPOQFMQSRV-VCKSIFHUSA-M
XLogP0.22
TPSA140.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?
The IUPAC name of [(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate (CID 168832126) is [(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?
The canonical SMILES for [(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate is CC1(C)OC2[C@@H](c3cccc(C(N)=O)c3)O[C@@H](COP(=O)([O-])O)[C@H]2O1.
What is the InChIKey of [(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?
The InChIKey is XXKQVPOQFMQSRV-VCKSIFHUSA-M. The full InChI is InChI=1S/C15H20NO8P/c1-15(2)23-12-10(7-21-25(18,19)20)22-11(13(12)24-15)8-4-3-5-9(6-8)14(16)17/h3-6,10-13H,7H2,1-2H3,(H2,16,17)(H2,18,19,20)/p-1/t10-,11+,12+,13?/m0/s1.
What are the key properties of [(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?
[(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate has a molecular weight of 372.29 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate is sourced from PubChem (CID 168832126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).