propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate

C31H44O5Si — CID 15382135

IUPACpropan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCC[C@H]1C(=O)CO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H44O5Si/c1-24(2)36-30(33)21-15-7-6-14-20-27-28(32)22-34-29(27)23-35-37(31(3,4)5,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-13,16-19,24,27,29H,6-7,14-15,20-23H2,1-5H3/t27-,29+/m0/s1
InChIKeyFDEWXTOMEQDFKC-LMSSTIIKSA-N
MW524.77 g/mol
LogP5.44
Rot. Bonds13

About propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate

propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate (PubChem CID 15382135) has the molecular formula C31H44O5Si and a molecular weight of 524.77 g/mol. Its IUPAC name is propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate
PubChem CID15382135
Molecular FormulaC31H44O5Si
Molecular Weight524.77 g/mol
Exact Mass524.30
IUPAC Namepropan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCC[C@H]1C(=O)CO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H44O5Si/c1-24(2)36-30(33)21-15-7-6-14-20-27-28(32)22-34-29(27)23-35-37(31(3,4)5,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-13,16-19,24,27,29H,6-7,14-15,20-23H2,1-5H3/t27-,29+/m0/s1
InChIKeyFDEWXTOMEQDFKC-LMSSTIIKSA-N
XLogP5.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 55.44
H-Bond Donors ≤ 50
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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Related Compounds

propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate
CID 15382134
tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate
CID 166524601
(3R,4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hexyl-4-hydroxy-5-methyloxolan-2-one
CID 154446767
(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11731767
[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate
CID 10919152
methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate
CID 20739089
(1R)-1-[(2S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]ethane-1,2-diol
CID 11452775
methyl 12-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]dodecanoate
CID 10256822
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyloxan-3-yl] acetate
CID 101031088
[(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate
CID 102211153
tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane
CID 11145784

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate?
The IUPAC name of propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate (CID 15382135) is propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate is CC(C)OC(=O)CCCCCC[C@H]1C(=O)CO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate?
The InChIKey is FDEWXTOMEQDFKC-LMSSTIIKSA-N. The full InChI is InChI=1S/C31H44O5Si/c1-24(2)36-30(33)21-15-7-6-14-20-27-28(32)22-34-29(27)23-35-37(31(3,4)5,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-13,16-19,24,27,29H,6-7,14-15,20-23H2,1-5H3/t27-,29+/m0/s1.
What are the key properties of propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate?
propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate has a molecular weight of 524.77 g/mol, XLogP of 5.44, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate is sourced from PubChem (CID 15382135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).