5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine

C18H28N2O7 — CID 11338086

IUPAC5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine
SMILESCOc1ncc([C@@H]2O[C@H](COC(C)(C)OC)[C@H]3OC(C)(C)O[C@H]32)c(OC)n1
InChIInChI=1S/C18H28N2O7/c1-17(2,23-7)24-9-11-13-14(27-18(3,4)26-13)12(25-11)10-8-19-16(22-6)20-15(10)21-5/h8,11-14H,9H2,1-7H3/t11-,12+,13-,14+/m1/s1
InChIKeyWHWYOZNLNBJBLK-RQJABVFESA-N
MW384.43 g/mol
LogP1.85
Rot. Bonds7

About 5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine

5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine (PubChem CID 11338086) has the molecular formula C18H28N2O7 and a molecular weight of 384.43 g/mol. Its IUPAC name is 5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine.

Molecular Properties

Compound Name5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine
PubChem CID11338086
Molecular FormulaC18H28N2O7
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Name5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine
SMILESCOc1ncc([C@@H]2O[C@H](COC(C)(C)OC)[C@H]3OC(C)(C)O[C@H]32)c(OC)n1
InChIInChI=1S/C18H28N2O7/c1-17(2,23-7)24-9-11-13-14(27-18(3,4)26-13)12(25-11)10-8-19-16(22-6)20-15(10)21-5/h8,11-14H,9H2,1-7H3/t11-,12+,13-,14+/m1/s1
InChIKeyWHWYOZNLNBJBLK-RQJABVFESA-N
XLogP1.85
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine?
The IUPAC name of 5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine (CID 11338086) is 5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine.
What is the SMILES notation for 5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine?
The canonical SMILES for 5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine is COc1ncc([C@@H]2O[C@H](COC(C)(C)OC)[C@H]3OC(C)(C)O[C@H]32)c(OC)n1.
What is the InChIKey of 5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine?
The InChIKey is WHWYOZNLNBJBLK-RQJABVFESA-N. The full InChI is InChI=1S/C18H28N2O7/c1-17(2,23-7)24-9-11-13-14(27-18(3,4)26-13)12(25-11)10-8-19-16(22-6)20-15(10)21-5/h8,11-14H,9H2,1-7H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of 5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine?
5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine has a molecular weight of 384.43 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dimethoxypyrimidine is sourced from PubChem (CID 11338086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).