1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one

C26H36O5Si — CID 12041081

IUPAC1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H36O5Si/c1-19(27)17-23-25(29)24(28)20(18-30-23)15-16-31-32(26(2,3)4,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,23-25,28-29H,15-18H2,1-4H3/t20-,23-,24+,25-/m0/s1
InChIKeyATQNGWNGQPWUQX-OXCBMLQPSA-N
MW456.66 g/mol
LogP2.67
Rot. Bonds8

About 1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one

1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one (PubChem CID 12041081) has the molecular formula C26H36O5Si and a molecular weight of 456.66 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one
PubChem CID12041081
Molecular FormulaC26H36O5Si
Molecular Weight456.66 g/mol
Exact Mass456.23
IUPAC Name1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H36O5Si/c1-19(27)17-23-25(29)24(28)20(18-30-23)15-16-31-32(26(2,3)4,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,23-25,28-29H,15-18H2,1-4H3/t20-,23-,24+,25-/m0/s1
InChIKeyATQNGWNGQPWUQX-OXCBMLQPSA-N
XLogP2.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydro-2H-pyran-4-ol
CID 99865831
(3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-ol
CID 101438231
(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 11059112
(2S,3R,4R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 124925214
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 3319542
tert-butyl-[2-[(2R,3S)-3-methoxy-2,3,4,7-tetrahydrooxepin-2-yl]ethoxy]-diphenylsilane
CID 146164183
(1R,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopentane-1-carbaldehyde
CID 24854156
methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate
CID 20739089
[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one (CID 12041081) is 1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one is CC(=O)C[C@@H]1OC[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one?
The InChIKey is ATQNGWNGQPWUQX-OXCBMLQPSA-N. The full InChI is InChI=1S/C26H36O5Si/c1-19(27)17-23-25(29)24(28)20(18-30-23)15-16-31-32(26(2,3)4,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,20,23-25,28-29H,15-18H2,1-4H3/t20-,23-,24+,25-/m0/s1.
What are the key properties of 1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one?
1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one has a molecular weight of 456.66 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 12041081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).