[(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate

C31H42O5Si — CID 71613528

IUPAC[(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate
SMILESC#CC[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCCOCC)C[C@@H]1OC(C)=O
InChIInChI=1S/C31H42O5Si/c1-7-15-27-28(29(34-21-20-33-8-2)22-30(27)36-24(3)32)23-35-37(31(4,5)6,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h1,9-14,16-19,27-30H,8,15,20-23H2,2-6H3/t27-,28-,29-,30+/m1/s1
InChIKeyNZELQZNQMBLMDZ-CSBHBGLHSA-N
MW522.76 g/mol
LogP4.58
Rot. Bonds12

About [(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate

[(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate (PubChem CID 71613528) has the molecular formula C31H42O5Si and a molecular weight of 522.76 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate
PubChem CID71613528
Molecular FormulaC31H42O5Si
Molecular Weight522.76 g/mol
Exact Mass522.28
IUPAC Name[(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate
SMILESC#CC[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCCOCC)C[C@@H]1OC(C)=O
InChIInChI=1S/C31H42O5Si/c1-7-15-27-28(29(34-21-20-33-8-2)22-30(27)36-24(3)32)23-35-37(31(4,5)6,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h1,9-14,16-19,27-30H,8,15,20-23H2,2-6H3/t27-,28-,29-,30+/m1/s1
InChIKeyNZELQZNQMBLMDZ-CSBHBGLHSA-N
XLogP4.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.76
LogP ≤ 54.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 140772716
[(1R,2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2-phenylmethoxyethyl)cyclopentyl] acetate
CID 11800366
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
2-[(1S,2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]acetaldehyde
CID 11193027
[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate
CID 101122663
methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate
CID 101235603
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 101363384
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 91077201
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyloxan-3-yl] acetate
CID 101031088
[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl] acetate
CID 10792833

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate?
The IUPAC name of [(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate (CID 71613528) is [(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate?
The canonical SMILES for [(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate is C#CC[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCCOCC)C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate?
The InChIKey is NZELQZNQMBLMDZ-CSBHBGLHSA-N. The full InChI is InChI=1S/C31H42O5Si/c1-7-15-27-28(29(34-21-20-33-8-2)22-30(27)36-24(3)32)23-35-37(31(4,5)6,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h1,9-14,16-19,27-30H,8,15,20-23H2,2-6H3/t27-,28-,29-,30+/m1/s1.
What are the key properties of [(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate?
[(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate has a molecular weight of 522.76 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-ethoxyethoxy)-2-prop-2-ynylcyclopentyl] acetate is sourced from PubChem (CID 71613528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).