ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate

C30H40O6Si — CID 11168440

IUPACethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@]1(c2ccc3c(c2)OCO3)C=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H40O6Si/c1-7-32-28(31)19-30(23-13-14-25-26(17-23)35-21-34-25)16-15-24(36-37(5,6)29(2,3)4)18-27(30)33-20-22-11-9-8-10-12-22/h8-17,24,27H,7,18-21H2,1-6H3/t24-,27-,30+/m0/s1
InChIKeyUGQAZYMPLGBSTR-GHVWSFOVSA-N
MW524.73 g/mol
LogP6.54
Rot. Bonds9

About ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate

ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate (PubChem CID 11168440) has the molecular formula C30H40O6Si and a molecular weight of 524.73 g/mol. Its IUPAC name is ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate
PubChem CID11168440
Molecular FormulaC30H40O6Si
Molecular Weight524.73 g/mol
Exact Mass524.26
IUPAC Nameethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@]1(c2ccc3c(c2)OCO3)C=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H40O6Si/c1-7-32-28(31)19-30(23-13-14-25-26(17-23)35-21-34-25)16-15-24(36-37(5,6)29(2,3)4)18-27(30)33-20-22-11-9-8-10-12-22/h8-17,24,27H,7,18-21H2,1-6H3/t24-,27-,30+/m0/s1
InChIKeyUGQAZYMPLGBSTR-GHVWSFOVSA-N
XLogP6.54
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 2-[(3S,4S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2-oxazolidin-3-yl]acetate
CID 15839780
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate
CID 25052868
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
ethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenyloxan-2-yl]acetate
CID 166448975
[6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate
CID 14148544
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate
CID 11005096
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
ethyl 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7692011

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate (CID 11168440) is ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@@]1(c2ccc3c(c2)OCO3)C=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OCc1ccccc1.
What is the InChIKey of ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate?
The InChIKey is UGQAZYMPLGBSTR-GHVWSFOVSA-N. The full InChI is InChI=1S/C30H40O6Si/c1-7-32-28(31)19-30(23-13-14-25-26(17-23)35-21-34-25)16-15-24(36-37(5,6)29(2,3)4)18-27(30)33-20-22-11-9-8-10-12-22/h8-17,24,27H,7,18-21H2,1-6H3/t24-,27-,30+/m0/s1.
What are the key properties of ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate?
ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate has a molecular weight of 524.73 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 11168440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).