[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate

C15H18O5 — CID 11780848

IUPAC[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)C[C@H]2O1
InChIInChI=1S/C15H18O5/c1-15(2)19-12-8-11(18-14(12)20-15)9-17-13(16)10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12+,14+/m0/s1
InChIKeyYPNYLJOHPSWRBZ-OUCADQQQSA-N
MW278.30 g/mol
LogP2.11
Rot. Bonds3

About [(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate

[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate (PubChem CID 11780848) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is [(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
PubChem CID11780848
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)C[C@H]2O1
InChIInChI=1S/C15H18O5/c1-15(2)19-12-8-11(18-14(12)20-15)9-17-13(16)10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12+,14+/m0/s1
InChIKeyYPNYLJOHPSWRBZ-OUCADQQQSA-N
XLogP2.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The IUPAC name of [(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate (CID 11780848) is [(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate.
What is the SMILES notation for [(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The canonical SMILES for [(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate is CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)C[C@H]2O1.
What is the InChIKey of [(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The InChIKey is YPNYLJOHPSWRBZ-OUCADQQQSA-N. The full InChI is InChI=1S/C15H18O5/c1-15(2)19-12-8-11(18-14(12)20-15)9-17-13(16)10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12+,14+/m0/s1.
What are the key properties of [(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate has a molecular weight of 278.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate is sourced from PubChem (CID 11780848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).