methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate

C26H44O5Si — CID 70450056

IUPACmethyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate
SMILESCOC(=O)C(C)C=CC1=CC2CC(OC3CCCCO3)C(CO[Si](C)(C)C(C)(C)C)C2C1
InChIInChI=1S/C26H44O5Si/c1-18(25(27)28-5)11-12-19-14-20-16-23(31-24-10-8-9-13-29-24)22(21(20)15-19)17-30-32(6,7)26(2,3)4/h11-12,14,18,20-24H,8-10,13,15-17H2,1-7H3
InChIKeyOEOHFEHKCXFBSB-UHFFFAOYSA-N
MW464.72 g/mol
LogP5.87
Rot. Bonds8

About methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate

methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate (PubChem CID 70450056) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate
PubChem CID70450056
Molecular FormulaC26H44O5Si
Molecular Weight464.72 g/mol
Exact Mass464.30
IUPAC Namemethyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate
SMILESCOC(=O)C(C)C=CC1=CC2CC(OC3CCCCO3)C(CO[Si](C)(C)C(C)(C)C)C2C1
InChIInChI=1S/C26H44O5Si/c1-18(25(27)28-5)11-12-19-14-20-16-23(31-24-10-8-9-13-29-24)22(21(20)15-19)17-30-32(6,7)26(2,3)4/h11-12,14,18,20-24H,8-10,13,15-17H2,1-7H3
InChIKeyOEOHFEHKCXFBSB-UHFFFAOYSA-N
XLogP5.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate with MolForge

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Related Compounds

2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 14854668
methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate
CID 70385926
methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate
CID 70157036
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
[(2E,3aR,4S,5R,6aS)-2-(2-dimethoxyphosphorylethylidene)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methoxy-tert-butyl-dimethylsilane
CID 170518338
(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
2-[2-[(5aR,6S,7R,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68752509
[6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate
CID 70410567
methyl 5-[(3aR,5R,6S,6aS)-5-(oxan-2-yloxy)-6-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 54497343
1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde
CID 88657522
methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
CID 18632725
(Z)-9-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 59958215

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate?
The IUPAC name of methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate (CID 70450056) is methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate.
What is the SMILES notation for methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate?
The canonical SMILES for methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate is COC(=O)C(C)C=CC1=CC2CC(OC3CCCCO3)C(CO[Si](C)(C)C(C)(C)C)C2C1.
What is the InChIKey of methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate?
The InChIKey is OEOHFEHKCXFBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5Si/c1-18(25(27)28-5)11-12-19-14-20-16-23(31-24-10-8-9-13-29-24)22(21(20)15-19)17-30-32(6,7)26(2,3)4/h11-12,14,18,20-24H,8-10,13,15-17H2,1-7H3.
What are the key properties of methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate?
methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate has a molecular weight of 464.72 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate is sourced from PubChem (CID 70450056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).