2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid

C23H44O5Si — CID 11847236

IUPAC2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
SMILESCC(C)[Si](O[C@H]1C[C@@H](C[C@H](O)[C@@H]2C[C@H]2C)O[C@@H](CC(=O)O)[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C23H44O5Si/c1-13(2)29(14(3)4,15(5)6)28-22-11-18(10-20(24)19-9-16(19)7)27-21(17(22)8)12-23(25)26/h13-22,24H,9-12H2,1-8H3,(H,25,26)/t16-,17+,18-,19-,20+,21+,22+/m1/s1
InChIKeyXONFLRALRAJFPK-LVXVCZMBSA-N
MW428.69 g/mol
LogP5.22
Rot. Bonds10

About 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid

2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid (PubChem CID 11847236) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
PubChem CID11847236
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Name2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
SMILESCC(C)[Si](O[C@H]1C[C@@H](C[C@H](O)[C@@H]2C[C@H]2C)O[C@@H](CC(=O)O)[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C23H44O5Si/c1-13(2)29(14(3)4,15(5)6)28-22-11-18(10-20(24)19-9-16(19)7)27-21(17(22)8)12-23(25)26/h13-22,24H,9-12H2,1-8H3,(H,25,26)/t16-,17+,18-,19-,20+,21+,22+/m1/s1
InChIKeyXONFLRALRAJFPK-LVXVCZMBSA-N
XLogP5.22
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid (CID 11847236) is 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid is CC(C)[Si](O[C@H]1C[C@@H](C[C@H](O)[C@@H]2C[C@H]2C)O[C@@H](CC(=O)O)[C@@H]1C)(C(C)C)C(C)C.
What is the InChIKey of 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid?
The InChIKey is XONFLRALRAJFPK-LVXVCZMBSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-13(2)29(14(3)4,15(5)6)28-22-11-18(10-20(24)19-9-16(19)7)27-21(17(22)8)12-23(25)26/h13-22,24H,9-12H2,1-8H3,(H,25,26)/t16-,17+,18-,19-,20+,21+,22+/m1/s1.
What are the key properties of 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid?
2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid has a molecular weight of 428.69 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid is sourced from PubChem (CID 11847236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).