methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate

C19H34O4Si — CID 101264538

IUPACmethyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate
SMILESCOC(=O)C1C=C[C@]2(CC1)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)O
InChIInChI=1S/C19H34O4Si/c1-17(2,3)24(6,7)23-15-10-11-18(4,21)19(15)12-8-14(9-13-19)16(20)22-5/h8,12,14-15,21H,9-11,13H2,1-7H3/t14?,15-,18-,19+/m1/s1
InChIKeyNQEPYDKKCUULPX-LPDLYFKZSA-N
MW354.56 g/mol
LogP4.05
Rot. Bonds3

About methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate

methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate (PubChem CID 101264538) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate
PubChem CID101264538
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namemethyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate
SMILESCOC(=O)C1C=C[C@]2(CC1)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)O
InChIInChI=1S/C19H34O4Si/c1-17(2,3)24(6,7)23-15-10-11-18(4,21)19(15)12-8-14(9-13-19)16(20)22-5/h8,12,14-15,21H,9-11,13H2,1-7H3/t14?,15-,18-,19+/m1/s1
InChIKeyNQEPYDKKCUULPX-LPDLYFKZSA-N
XLogP4.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate
CID 135016816
methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate
CID 13006253
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol
CID 11122068
methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 58379359
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid
CID 160745300
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyazetidine-2-carboxylate
CID 53302300
methyl 2-[(4R,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]acetate
CID 66750406
methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
CID 11478239
(4R,5R,9R)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
CID 11779460
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolane-3-carboxylate
CID 67078588

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate?
The IUPAC name of methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate (CID 101264538) is methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate?
The canonical SMILES for methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate is COC(=O)C1C=C[C@]2(CC1)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)O.
What is the InChIKey of methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate?
The InChIKey is NQEPYDKKCUULPX-LPDLYFKZSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-17(2,3)24(6,7)23-15-10-11-18(4,21)19(15)12-8-14(9-13-19)16(20)22-5/h8,12,14-15,21H,9-11,13H2,1-7H3/t14?,15-,18-,19+/m1/s1.
What are the key properties of methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate?
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate has a molecular weight of 354.56 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate is sourced from PubChem (CID 101264538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).