methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C27H34O5Si — CID 148550426

IUPACmethyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@H]12
InChIInChI=1S/C27H34O5Si/c1-27(2,3)33(20-11-7-5-8-12-20,21-13-9-6-10-14-21)32-17-19-15-16-22-23(25(28)30-4)18-31-26(29)24(19)22/h5-14,18-19,22,24,26,29H,15-17H2,1-4H3/t19-,22-,24-,26?/m1/s1
InChIKeyZXOBWJKGKQPWAE-BJIJIXPDSA-N
MW466.65 g/mol
LogP3.61
Rot. Bonds6

About methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 148550426) has the molecular formula C27H34O5Si and a molecular weight of 466.65 g/mol. Its IUPAC name is methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID148550426
Molecular FormulaC27H34O5Si
Molecular Weight466.65 g/mol
Exact Mass466.22
IUPAC Namemethyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@H]12
InChIInChI=1S/C27H34O5Si/c1-27(2,3)33(20-11-7-5-8-12-20,21-13-9-6-10-14-21)32-17-19-15-16-22-23(25(28)30-4)18-31-26(29)24(19)22/h5-14,18-19,22,24,26,29H,15-17H2,1-4H3/t19-,22-,24-,26?/m1/s1
InChIKeyZXOBWJKGKQPWAE-BJIJIXPDSA-N
XLogP3.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 171783207
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
trans-methyl (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxycyclopentane-1-carboxylate
CID 140825988
(2R)-2-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-2-methoxyacetaldehyde
CID 164787145
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
(3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139025697
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol
CID 100959653
3-[[tert-butyl(diphenyl)silyl]oxymethyl]thian-4-ol
CID 122207177
tert-butyl-[[(3R,4R)-4-methoxyoxolan-3-yl]methoxy]-diphenylsilane
CID 67077747
1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone
CID 172826315

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 148550426) is methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(O)[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@H]12.
What is the InChIKey of methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is ZXOBWJKGKQPWAE-BJIJIXPDSA-N. The full InChI is InChI=1S/C27H34O5Si/c1-27(2,3)33(20-11-7-5-8-12-20,21-13-9-6-10-14-21)32-17-19-15-16-22-23(25(28)30-4)18-31-26(29)24(19)22/h5-14,18-19,22,24,26,29H,15-17H2,1-4H3/t19-,22-,24-,26?/m1/s1.
What are the key properties of methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 466.65 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 148550426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).