[(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate

C31H32O9 — CID 23579117

IUPAC[(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@](COC(=O)c3ccccc3)([C@@H](CO)OC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C31H32O9/c1-30(2)38-25-26(35-19-21-12-6-3-7-13-21)31(40-29(25)39-30,20-36-27(33)22-14-8-4-9-15-22)24(18-32)37-28(34)23-16-10-5-11-17-23/h3-17,24-26,29,32H,18-20H2,1-2H3/t24-,25-,26-,29+,31-/m1/s1
InChIKeyZYUUQUNSRMTTNC-JIMBTPKJSA-N
MW548.59 g/mol
LogP3.89
Rot. Bonds10

About [(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate

[(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate (PubChem CID 23579117) has the molecular formula C31H32O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is [(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
PubChem CID23579117
Molecular FormulaC31H32O9
Molecular Weight548.59 g/mol
Exact Mass548.20
IUPAC Name[(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@](COC(=O)c3ccccc3)([C@@H](CO)OC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C31H32O9/c1-30(2)38-25-26(35-19-21-12-6-3-7-13-21)31(40-29(25)39-30,20-36-27(33)22-14-8-4-9-15-22)24(18-32)37-28(34)23-16-10-5-11-17-23/h3-17,24-26,29,32H,18-20H2,1-2H3/t24-,25-,26-,29+,31-/m1/s1
InChIKeyZYUUQUNSRMTTNC-JIMBTPKJSA-N
XLogP3.89
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The IUPAC name of [(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate (CID 23579117) is [(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate.
What is the SMILES notation for [(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The canonical SMILES for [(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate is CC1(C)O[C@H]2O[C@](COC(=O)c3ccccc3)([C@@H](CO)OC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The InChIKey is ZYUUQUNSRMTTNC-JIMBTPKJSA-N. The full InChI is InChI=1S/C31H32O9/c1-30(2)38-25-26(35-19-21-12-6-3-7-13-21)31(40-29(25)39-30,20-36-27(33)22-14-8-4-9-15-22)24(18-32)37-28(34)23-16-10-5-11-17-23/h3-17,24-26,29,32H,18-20H2,1-2H3/t24-,25-,26-,29+,31-/m1/s1.
What are the key properties of [(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
[(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate has a molecular weight of 548.59 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate is sourced from PubChem (CID 23579117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).