[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate

C27H32O7 — CID 101000200

IUPAC[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate
SMILESCCCC[C@](Cc1ccc2ccccc2c1)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C27H32O7/c1-5-6-13-27(17(2)28,15-18-11-12-19-9-7-8-10-20(19)14-18)25(30)31-16-21-22-23(24(29)32-21)34-26(3,4)33-22/h7-12,14,21-23H,5-6,13,15-16H2,1-4H3/t21-,22-,23-,27+/m1/s1
InChIKeyWLPMVHOPWSQEHI-ANAFOTAVSA-N
MW468.55 g/mol
LogP4.14
Rot. Bonds9

About [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate

[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate (PubChem CID 101000200) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate
PubChem CID101000200
Molecular FormulaC27H32O7
Molecular Weight468.55 g/mol
Exact Mass468.21
IUPAC Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate
SMILESCCCC[C@](Cc1ccc2ccccc2c1)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C27H32O7/c1-5-6-13-27(17(2)28,15-18-11-12-19-9-7-8-10-20(19)14-18)25(30)31-16-21-22-23(24(29)32-21)34-26(3,4)33-22/h7-12,14,21-23H,5-6,13,15-16H2,1-4H3/t21-,22-,23-,27+/m1/s1
InChIKeyWLPMVHOPWSQEHI-ANAFOTAVSA-N
XLogP4.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate?
The IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate (CID 101000200) is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate.
What is the SMILES notation for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate?
The canonical SMILES for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate is CCCC[C@](Cc1ccc2ccccc2c1)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate?
The InChIKey is WLPMVHOPWSQEHI-ANAFOTAVSA-N. The full InChI is InChI=1S/C27H32O7/c1-5-6-13-27(17(2)28,15-18-11-12-19-9-7-8-10-20(19)14-18)25(30)31-16-21-22-23(24(29)32-21)34-26(3,4)33-22/h7-12,14,21-23H,5-6,13,15-16H2,1-4H3/t21-,22-,23-,27+/m1/s1.
What are the key properties of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate?
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate has a molecular weight of 468.55 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate is sourced from PubChem (CID 101000200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).