methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate

C22H44O5Si2 — CID 53483809

IUPACmethyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate
SMILESC=C[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H](O)CC(=C)C(=O)OC
InChIInChI=1S/C22H44O5Si2/c1-10-20(26-28(11-2,12-3)13-4)21(27-29(14-5,15-6)16-7)19(23)17-18(8)22(24)25-9/h10,19-21,23H,1,8,11-17H2,2-7,9H3/t19-,20-,21-/m1/s1
InChIKeyDLGNPWZKKBTQJQ-NJDAHSKKSA-N
MW444.76 g/mol
LogP5.43
Rot. Bonds16

About methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate

methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate (PubChem CID 53483809) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate.

Molecular Properties

Compound Namemethyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate
PubChem CID53483809
Molecular FormulaC22H44O5Si2
Molecular Weight444.76 g/mol
Exact Mass444.27
IUPAC Namemethyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate
SMILESC=C[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H](O)CC(=C)C(=O)OC
InChIInChI=1S/C22H44O5Si2/c1-10-20(26-28(11-2,12-3)13-4)21(27-29(14-5,15-6)16-7)19(23)17-18(8)22(24)25-9/h10,19-21,23H,1,8,11-17H2,2-7,9H3/t19-,20-,21-/m1/s1
InChIKeyDLGNPWZKKBTQJQ-NJDAHSKKSA-N
XLogP5.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.43
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_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756814
methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate
CID 101488292
methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate
CID 134945877
tert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate
CID 11078465
methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate
CID 11419081
methyl (3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate
CID 13990583
Dvgfkccktasrie-mgpqqgthsa-
CID 21724844
methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate
CID 10905821
ethyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate
CID 57523001
dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate
CID 58409695
dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate
CID 58409705
Dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate
CID 86657189

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate?
The IUPAC name of methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate (CID 53483809) is methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate.
What is the SMILES notation for methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate?
The canonical SMILES for methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate is C=C[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H](O)CC(=C)C(=O)OC.
What is the InChIKey of methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate?
The InChIKey is DLGNPWZKKBTQJQ-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-10-20(26-28(11-2,12-3)13-4)21(27-29(14-5,15-6)16-7)19(23)17-18(8)22(24)25-9/h10,19-21,23H,1,8,11-17H2,2-7,9H3/t19-,20-,21-/m1/s1.
What are the key properties of methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate?
methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate has a molecular weight of 444.76 g/mol, XLogP of 5.43, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6R)-4-hydroxy-2-methylidene-5,6-bis(triethylsilyloxy)oct-7-enoate is sourced from PubChem (CID 53483809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).