dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate

C21H38O5Si — CID 99771718

IUPACdimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate
SMILESCOC(=O)C(CC[C@@]1(C)[C@H](C)CC=C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C21H38O5Si/c1-15-11-10-12-17(26-27(8,9)20(2,3)4)21(15,5)14-13-16(18(22)24-6)19(23)25-7/h10,12,15-17H,11,13-14H2,1-9H3/t15-,17-,21+/m1/s1
InChIKeyAKZHYBFPFHTOAU-CEQIKUNHSA-N
MW398.62 g/mol
LogP4.72
Rot. Bonds7

About dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate

dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate (PubChem CID 99771718) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate
PubChem CID99771718
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Namedimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate
SMILESCOC(=O)C(CC[C@@]1(C)[C@H](C)CC=C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C21H38O5Si/c1-15-11-10-12-17(26-27(8,9)20(2,3)4)21(15,5)14-13-16(18(22)24-6)19(23)25-7/h10,12,15-17H,11,13-14H2,1-9H3/t15-,17-,21+/m1/s1
InChIKeyAKZHYBFPFHTOAU-CEQIKUNHSA-N
XLogP4.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate
CID 14120755
methyl (1S,2S,3R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxo-3-propan-2-ylcyclohexane-1-carboxylate
CID 10885746
methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 11109321
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
Methyl (e)-6-(3-((butyldimethylsilyl)oxy)oct-1-en-1-yl)-4-oxospiro[2.4]heptane-5-carboxylate
CID 129855464
methyl (Z)-10-[tert-butyl(dimethyl)silyl]oxy-3-oxo-6-propan-2-yldec-7-enoate
CID 134833524
methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
CID 134901236
Dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]propanedioate
CID 134901574
methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
CID 134918902
(1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid
CID 134946552
methyl (2R,5Z,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
CID 134976161
methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate
CID 134977138

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate (CID 99771718) is dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate is COC(=O)C(CC[C@@]1(C)[C@H](C)CC=C[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate?
The InChIKey is AKZHYBFPFHTOAU-CEQIKUNHSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-15-11-10-12-17(26-27(8,9)20(2,3)4)21(15,5)14-13-16(18(22)24-6)19(23)25-7/h10,12,15-17H,11,13-14H2,1-9H3/t15-,17-,21+/m1/s1.
What are the key properties of dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate?
dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate has a molecular weight of 398.62 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[(1S,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate is sourced from PubChem (CID 99771718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).