2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C29H51Cl3O7Si — CID 11125126

IUPAC2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O)C[C@H](CC(=O)OCC(Cl)(Cl)Cl)O2)O1)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H51Cl3O7Si/c1-18(2)40(19(3)4,20(5)6)37-15-22(8)21(7)10-25-14-27(9,35)16-28(39-25)13-23(33)11-24(38-28)12-26(34)36-17-29(30,31)32/h18-20,22-25,33,35H,7,10-17H2,1-6,8-9H3/t22-,23-,24+,25-,27-,28+/m0/s1
InChIKeyVIFQDBOOHCKPBK-FLKASFRGSA-N
MW646.17 g/mol
LogP7.23
Rot. Bonds12

About 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 11125126) has the molecular formula C29H51Cl3O7Si and a molecular weight of 646.17 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID11125126
Molecular FormulaC29H51Cl3O7Si
Molecular Weight646.17 g/mol
Exact Mass644.25
IUPAC Name2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O)C[C@H](CC(=O)OCC(Cl)(Cl)Cl)O2)O1)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H51Cl3O7Si/c1-18(2)40(19(3)4,20(5)6)37-15-22(8)21(7)10-25-14-27(9,35)16-28(39-25)13-23(33)11-24(38-28)12-26(34)36-17-29(30,31)32/h18-20,22-25,33,35H,7,10-17H2,1-6,8-9H3/t22-,23-,24+,25-,27-,28+/m0/s1
InChIKeyVIFQDBOOHCKPBK-FLKASFRGSA-N
XLogP7.23
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.17
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 11125126) is 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is C=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O)C[C@H](CC(=O)OCC(Cl)(Cl)Cl)O2)O1)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is VIFQDBOOHCKPBK-FLKASFRGSA-N. The full InChI is InChI=1S/C29H51Cl3O7Si/c1-18(2)40(19(3)4,20(5)6)37-15-22(8)21(7)10-25-14-27(9,35)16-28(39-25)13-23(33)11-24(38-28)12-26(34)36-17-29(30,31)32/h18-20,22-25,33,35H,7,10-17H2,1-6,8-9H3/t22-,23-,24+,25-,27-,28+/m0/s1.
What are the key properties of 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 646.17 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-[(2S,4S,6S,8R,10S)-4,10-dihydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 11125126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).