ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate

C33H28O4 — CID 24806928

IUPACethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)O[C@H](c2ccc3ccccc3c2)O[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C33H28O4/c1-2-35-32(34)33(22-23-10-4-3-5-11-23)30(28-18-16-24-12-6-8-14-26(24)20-28)36-31(37-33)29-19-17-25-13-7-9-15-27(25)21-29/h3-21,30-31H,2,22H2,1H3/t30-,31-,33+/m1/s1
InChIKeyVEAKZTRBJXOZIU-IZWPZILSSA-N
MW488.58 g/mol
LogP7.32
Rot. Bonds6

About ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate

ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate (PubChem CID 24806928) has the molecular formula C33H28O4 and a molecular weight of 488.58 g/mol. Its IUPAC name is ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate
PubChem CID24806928
Molecular FormulaC33H28O4
Molecular Weight488.58 g/mol
Exact Mass488.20
IUPAC Nameethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)O[C@H](c2ccc3ccccc3c2)O[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C33H28O4/c1-2-35-32(34)33(22-23-10-4-3-5-11-23)30(28-18-16-24-12-6-8-14-26(24)20-28)36-31(37-33)29-19-17-25-13-7-9-15-27(25)21-29/h3-21,30-31H,2,22H2,1H3/t30-,31-,33+/m1/s1
InChIKeyVEAKZTRBJXOZIU-IZWPZILSSA-N
XLogP7.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate (CID 24806928) is ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)O[C@H](c2ccc3ccccc3c2)O[C@@H]1c1ccc2ccccc2c1.
What is the InChIKey of ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate?
The InChIKey is VEAKZTRBJXOZIU-IZWPZILSSA-N. The full InChI is InChI=1S/C33H28O4/c1-2-35-32(34)33(22-23-10-4-3-5-11-23)30(28-18-16-24-12-6-8-14-26(24)20-28)36-31(37-33)29-19-17-25-13-7-9-15-27(25)21-29/h3-21,30-31H,2,22H2,1H3/t30-,31-,33+/m1/s1.
What are the key properties of ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate?
ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 24806928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).