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

C23H24O8 — CID 2825813

IUPAC[2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate
SMILESCC1(C)O[C@H]2O[C@H](C(O)COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C23H24O8/c1-23(2)30-19-18(28-21(26)15-11-7-4-8-12-15)17(29-22(19)31-23)16(24)13-27-20(25)14-9-5-3-6-10-14/h3-12,16-19,22,24H,13H2,1-2H3/t16?,17-,18+,19-,22-/m1/s1
InChIKeyCUEMXWSPNPEKQH-DPRQFCTOSA-N
MW428.44 g/mol
LogP2.31
Rot. Bonds6

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

[2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate (PubChem CID 2825813) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is [2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate.

Molecular Properties

Compound Name[2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate
PubChem CID2825813
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name[2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate
SMILESCC1(C)O[C@H]2O[C@H](C(O)COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C23H24O8/c1-23(2)30-19-18(28-21(26)15-11-7-4-8-12-15)17(29-22(19)31-23)16(24)13-27-20(25)14-9-5-3-6-10-14/h3-12,16-19,22,24H,13H2,1-2H3/t16?,17-,18+,19-,22-/m1/s1
InChIKeyCUEMXWSPNPEKQH-DPRQFCTOSA-N
XLogP2.31
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate?
The IUPAC name of [2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate (CID 2825813) is [2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate.
What is the SMILES notation for [2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate?
The canonical SMILES for [2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate is CC1(C)O[C@H]2O[C@H](C(O)COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate?
The InChIKey is CUEMXWSPNPEKQH-DPRQFCTOSA-N. The full InChI is InChI=1S/C23H24O8/c1-23(2)30-19-18(28-21(26)15-11-7-4-8-12-15)17(29-22(19)31-23)16(24)13-27-20(25)14-9-5-3-6-10-14/h3-12,16-19,22,24H,13H2,1-2H3/t16?,17-,18+,19-,22-/m1/s1.
What are the key properties of [2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate?
[2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate has a molecular weight of 428.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,5R,6S,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate is sourced from PubChem (CID 2825813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).