(4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one

C34H44O5Si — CID 53392636

IUPAC(4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one
SMILESCC1(C)C(=O)O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C34H44O5Si/c1-33(2,3)40(29-17-11-7-12-18-29,30-19-13-8-14-20-30)39-27(21-22-37-25-26-15-9-6-10-16-26)23-28-24-31(35)34(4,5)32(36)38-28/h6-20,27-28,31,35H,21-25H2,1-5H3/t27-,28+,31-/m0/s1
InChIKeyLHRPVOQXUDCRTN-QXIHQKPUSA-N
MW560.81 g/mol
LogP5.63
Rot. Bonds11

About (4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one

(4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one (PubChem CID 53392636) has the molecular formula C34H44O5Si and a molecular weight of 560.81 g/mol. Its IUPAC name is (4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one
PubChem CID53392636
Molecular FormulaC34H44O5Si
Molecular Weight560.81 g/mol
Exact Mass560.30
IUPAC Name(4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one
SMILESCC1(C)C(=O)O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C34H44O5Si/c1-33(2,3)40(29-17-11-7-12-18-29,30-19-13-8-14-20-30)39-27(21-22-37-25-26-15-9-6-10-16-26)23-28-24-31(35)34(4,5)32(36)38-28/h6-20,27-28,31,35H,21-25H2,1-5H3/t27-,28+,31-/m0/s1
InChIKeyLHRPVOQXUDCRTN-QXIHQKPUSA-N
XLogP5.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.81
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one?
The IUPAC name of (4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one (CID 53392636) is (4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one.
What is the SMILES notation for (4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one?
The canonical SMILES for (4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one is CC1(C)C(=O)O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of (4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one?
The InChIKey is LHRPVOQXUDCRTN-QXIHQKPUSA-N. The full InChI is InChI=1S/C34H44O5Si/c1-33(2,3)40(29-17-11-7-12-18-29,30-19-13-8-14-20-30)39-27(21-22-37-25-26-15-9-6-10-16-26)23-28-24-31(35)34(4,5)32(36)38-28/h6-20,27-28,31,35H,21-25H2,1-5H3/t27-,28+,31-/m0/s1.
What are the key properties of (4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one?
(4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one has a molecular weight of 560.81 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-4-hydroxy-3,3-dimethyloxan-2-one is sourced from PubChem (CID 53392636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).