methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate

C23H46O5Si2 — CID 10917502

IUPACmethyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@H]1[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O5Si2/c1-22(2,3)29(8,9)27-19-15-20(28-30(10,11)23(4,5)6)18(16-24)17(19)13-12-14-21(25)26-7/h12,14,17-20,24H,13,15-16H2,1-11H3/b14-12+/t17-,18+,19-,20+/m0/s1
InChIKeyAFAJLLMBDOFTNS-QPTMEINESA-N
MW458.79 g/mol
LogP5.51
Rot. Bonds8

About methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate

methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate (PubChem CID 10917502) has the molecular formula C23H46O5Si2 and a molecular weight of 458.79 g/mol. Its IUPAC name is methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate
PubChem CID10917502
Molecular FormulaC23H46O5Si2
Molecular Weight458.79 g/mol
Exact Mass458.29
IUPAC Namemethyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@H]1[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O5Si2/c1-22(2,3)29(8,9)27-19-15-20(28-30(10,11)23(4,5)6)18(16-24)17(19)13-12-14-21(25)26-7/h12,14,17-20,24H,13,15-16H2,1-11H3/b14-12+/t17-,18+,19-,20+/m0/s1
InChIKeyAFAJLLMBDOFTNS-QPTMEINESA-N
XLogP5.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.79
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-methoxyethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 71763191
methyl (E,4R)-4-hydroxy-4-[(1R,2S,4S)-4-hydroxy-2-[(Z,6R)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoate
CID 44281360
(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
CID 11341487
ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate
CID 12816909
(E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid
CID 53362124
ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 53362986
methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate
CID 134881150
methyl (E,4R,5R,6S,7R,8R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-4,6,8-trimethylnon-2-enoate
CID 134916360
methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate
CID 134918735
(1R,2R,3E,7S,13R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadec-3-en-11-yn-5-one
CID 134952484
methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate
CID 135025115
methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate
CID 164667810

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate (CID 10917502) is methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate is COC(=O)/C=C/C[C@H]1[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate?
The InChIKey is AFAJLLMBDOFTNS-QPTMEINESA-N. The full InChI is InChI=1S/C23H46O5Si2/c1-22(2,3)29(8,9)27-19-15-20(28-30(10,11)23(4,5)6)18(16-24)17(19)13-12-14-21(25)26-7/h12,14,17-20,24H,13,15-16H2,1-11H3/b14-12+/t17-,18+,19-,20+/m0/s1.
What are the key properties of methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate?
methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate has a molecular weight of 458.79 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate is sourced from PubChem (CID 10917502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).