ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate

C27H36O6 — CID 54174226

IUPACditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate
SMILESCC(C)(C)OC(=O)[C@H](O)[C@@H](OCC=CCCc1ccc2ccccc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36O6/c1-26(2,3)32-24(29)22(28)23(25(30)33-27(4,5)6)31-17-11-7-8-12-19-15-16-20-13-9-10-14-21(20)18-19/h7,9-11,13-16,18,22-23,28H,8,12,17H2,1-6H3/t22-,23-/m1/s1
InChIKeyOXCRQAKAUVRUFL-DHIUTWEWSA-N
MW456.58 g/mol
LogP4.76
Rot. Bonds9

About ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate

ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate (PubChem CID 54174226) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate.

Molecular Properties

Compound Nameditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate
PubChem CID54174226
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Nameditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate
SMILESCC(C)(C)OC(=O)[C@H](O)[C@@H](OCC=CCCc1ccc2ccccc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36O6/c1-26(2,3)32-24(29)22(28)23(25(30)33-27(4,5)6)31-17-11-7-8-12-19-15-16-20-13-9-10-14-21(20)18-19/h7,9-11,13-16,18,22-23,28H,8,12,17H2,1-6H3/t22-,23-/m1/s1
InChIKeyOXCRQAKAUVRUFL-DHIUTWEWSA-N
XLogP4.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate?
The IUPAC name of ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate (CID 54174226) is ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate.
What is the SMILES notation for ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate?
The canonical SMILES for ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate is CC(C)(C)OC(=O)[C@H](O)[C@@H](OCC=CCCc1ccc2ccccc2c1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate?
The InChIKey is OXCRQAKAUVRUFL-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H36O6/c1-26(2,3)32-24(29)22(28)23(25(30)33-27(4,5)6)31-17-11-7-8-12-19-15-16-20-13-9-10-14-21(20)18-19/h7,9-11,13-16,18,22-23,28H,8,12,17H2,1-6H3/t22-,23-/m1/s1.
What are the key properties of ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate?
ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate has a molecular weight of 456.58 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate is sourced from PubChem (CID 54174226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).