2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde

C20H28O6 — CID 57046259

IUPAC2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde
SMILESCC1=CCC[C@H]2[C@](C)(C[C@@H](O)[C@]3(C(=O)C=O)CO3)[C@H](C)C(=O)C(O)[C@]12C
InChIInChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,17,22,25H,5,7-8,10H2,1-4H3/t12-,13+,14-,17?,18-,19-,20+/m1/s1
InChIKeyFNGCZHJDRGYBCT-XKUCMRFDSA-N
MW364.44 g/mol
LogP1.22
Rot. Bonds5

About 2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde

2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde (PubChem CID 57046259) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde
PubChem CID57046259
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde
SMILESCC1=CCC[C@H]2[C@](C)(C[C@@H](O)[C@]3(C(=O)C=O)CO3)[C@H](C)C(=O)C(O)[C@]12C
InChIInChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,17,22,25H,5,7-8,10H2,1-4H3/t12-,13+,14-,17?,18-,19-,20+/m1/s1
InChIKeyFNGCZHJDRGYBCT-XKUCMRFDSA-N
XLogP1.22
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde (CID 57046259) is 2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde is CC1=CCC[C@H]2[C@](C)(C[C@@H](O)[C@]3(C(=O)C=O)CO3)[C@H](C)C(=O)C(O)[C@]12C.
What is the InChIKey of 2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde?
The InChIKey is FNGCZHJDRGYBCT-XKUCMRFDSA-N. The full InChI is InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,17,22,25H,5,7-8,10H2,1-4H3/t12-,13+,14-,17?,18-,19-,20+/m1/s1.
What are the key properties of 2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde?
2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde has a molecular weight of 364.44 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(1R)-2-[(1S,2S,4aS,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 57046259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).