methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate

C25H36O5Si — CID 11004776

IUPACmethyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate
SMILESC=C1C[C@]2([C@@H](O)CC#CC(=O)OC)C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2c1ccco1
InChIInChI=1S/C25H36O5Si/c1-18-16-24(21(26)11-8-12-22(27)28-5)17-25(18,30-31(6,7)23(2,3)4)14-13-19(24)20-10-9-15-29-20/h9-10,15,19,21,26H,1,11,13-14,16-17H2,2-7H3/t19-,21-,24-,25-/m0/s1
InChIKeyNBQNDPWPBZCAOW-VBCPDFOISA-N
MW444.64 g/mol
LogP5.18
Rot. Bonds5

About methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate

methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate (PubChem CID 11004776) has the molecular formula C25H36O5Si and a molecular weight of 444.64 g/mol. Its IUPAC name is methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate.

Molecular Properties

Compound Namemethyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate
PubChem CID11004776
Molecular FormulaC25H36O5Si
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Namemethyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate
SMILESC=C1C[C@]2([C@@H](O)CC#CC(=O)OC)C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2c1ccco1
InChIInChI=1S/C25H36O5Si/c1-18-16-24(21(26)11-8-12-22(27)28-5)17-25(18,30-31(6,7)23(2,3)4)14-13-19(24)20-10-9-15-29-20/h9-10,15,19,21,26H,1,11,13-14,16-17H2,2-7H3/t19-,21-,24-,25-/m0/s1
InChIKeyNBQNDPWPBZCAOW-VBCPDFOISA-N
XLogP5.18
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,6R,7S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(furan-2-yl)-3-methoxy-9-methylidene-7-nitro-2,4-dioxabicyclo[3.3.1]nonan-3-yl]methanol
CID 102339252
methyl (4R)-4-(furan-2-yl)-4-hydroxybut-2-ynoate
CID 102087738
methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate
CID 11617570
(3R,6S,7R,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-(furan-2-yl)-3-methoxy-9-methylidene-7-nitro-2,4-dioxabicyclo[3.3.1]nonane-3-carbaldehyde
CID 102339249
2-bromo-1-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-4-pyridinyl]ethanone
CID 168866421
methyl (1S,2S,4S,5S)-2-(furan-2-yl)-4-hydroxy-8-oxobicyclo[3.2.1]octane-1-carboxylate
CID 10683010
methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772458
N-tert-butyl-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(furan-2-yl)methyl]prop-2-enamide
CID 101089540
methyl 5,5-dimethylhex-2-ynoate
CID 64534957
tert-butyl-[(1S)-1-[(2S,5S)-5-(furan-2-yl)oxolan-2-yl]pentoxy]-dimethylsilane
CID 11427742
methyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynoate
CID 67983384
2-(furan-2-yl)propan-2-yl 3-methylbutanoate
CID 58845611

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate?
The IUPAC name of methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate (CID 11004776) is methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate.
What is the SMILES notation for methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate?
The canonical SMILES for methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate is C=C1C[C@]2([C@@H](O)CC#CC(=O)OC)C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2c1ccco1.
What is the InChIKey of methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate?
The InChIKey is NBQNDPWPBZCAOW-VBCPDFOISA-N. The full InChI is InChI=1S/C25H36O5Si/c1-18-16-24(21(26)11-8-12-22(27)28-5)17-25(18,30-31(6,7)23(2,3)4)14-13-19(24)20-10-9-15-29-20/h9-10,15,19,21,26H,1,11,13-14,16-17H2,2-7H3/t19-,21-,24-,25-/m0/s1.
What are the key properties of methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate?
methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate has a molecular weight of 444.64 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate is sourced from PubChem (CID 11004776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).