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

C15H20NO8P — CID 168832144

IUPAC[(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
SMILESCC1(C)OC2[C@H](COP(=O)(O)O)O[C@H](c3cccc(C(N)=O)c3)[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)/t10-,11+,12?,13-/m0/s1
InChIKeyXXKQVPOQFMQSRV-HNGCFSAESA-N
MW373.30 g/mol
LogP0.85
Rot. Bonds5

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

[(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (PubChem CID 168832144) has the molecular formula C15H20NO8P and a molecular weight of 373.30 g/mol. Its IUPAC name is [(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
PubChem CID168832144
Molecular FormulaC15H20NO8P
Molecular Weight373.30 g/mol
Exact Mass373.09
IUPAC Name[(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
SMILESCC1(C)OC2[C@H](COP(=O)(O)O)O[C@H](c3cccc(C(N)=O)c3)[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)/t10-,11+,12?,13-/m0/s1
InChIKeyXXKQVPOQFMQSRV-HNGCFSAESA-N
XLogP0.85
TPSA137.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
The IUPAC name of [(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (CID 168832144) is [(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is CC1(C)OC2[C@H](COP(=O)(O)O)O[C@H](c3cccc(C(N)=O)c3)[C@@H]2O1.
What is the InChIKey of [(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
The InChIKey is XXKQVPOQFMQSRV-HNGCFSAESA-N. 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)/t10-,11+,12?,13-/m0/s1.
What are the key properties of [(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
[(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate has a molecular weight of 373.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 168832144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).