methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate

C22H40O6Si — CID 18632725

IUPACmethyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
SMILESCOC(=O)CCC[C@@H]1C(=O)C[C@H](OC2CCCCO2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O6Si/c1-22(2,3)29(5,6)27-15-17-16(10-9-11-20(24)25-4)18(23)14-19(17)28-21-12-7-8-13-26-21/h16-17,19,21H,7-15H2,1-6H3/t16-,17-,19-,21?/m0/s1
InChIKeyMCAHPAYAVUQQGB-FUSYNXAESA-N
MW428.64 g/mol
LogP4.47
Rot. Bonds9

About methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate

methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate (PubChem CID 18632725) has the molecular formula C22H40O6Si and a molecular weight of 428.64 g/mol. Its IUPAC name is methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
PubChem CID18632725
Molecular FormulaC22H40O6Si
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Namemethyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
SMILESCOC(=O)CCC[C@@H]1C(=O)C[C@H](OC2CCCCO2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O6Si/c1-22(2,3)29(5,6)27-15-17-16(10-9-11-20(24)25-4)18(23)14-19(17)28-21-12-7-8-13-26-21/h16-17,19,21H,7-15H2,1-6H3/t16-,17-,19-,21?/m0/s1
InChIKeyMCAHPAYAVUQQGB-FUSYNXAESA-N
XLogP4.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentan-1-one
CID 18605961
methyl 2-[(1R,2S)-2-(methoxymethyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]acetate
CID 22828442
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 24875831
methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
CID 131718006
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate
CID 14894506
methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792
(4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 22821529
methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate
CID 70634653
methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate
CID 22828441
methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70628190
(Z)-8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]oct-6-en-2-one
CID 70157877

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate?
The IUPAC name of methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate (CID 18632725) is methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate.
What is the SMILES notation for methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate?
The canonical SMILES for methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate is COC(=O)CCC[C@@H]1C(=O)C[C@H](OC2CCCCO2)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate?
The InChIKey is MCAHPAYAVUQQGB-FUSYNXAESA-N. The full InChI is InChI=1S/C22H40O6Si/c1-22(2,3)29(5,6)27-15-17-16(10-9-11-20(24)25-4)18(23)14-19(17)28-21-12-7-8-13-26-21/h16-17,19,21H,7-15H2,1-6H3/t16-,17-,19-,21?/m0/s1.
What are the key properties of methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate?
methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate has a molecular weight of 428.64 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate is sourced from PubChem (CID 18632725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).