[(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate

C30H52O8Si2 — CID 102390657

IUPAC[(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate
SMILESCOc1ccc(CO[C@@H]2[C@@H](O)[C@@H](O)[C@@H](OC(C)=O)/C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C30H52O8Si2/c1-20(31)36-23-17-18-24(37-39(9,10)29(2,3)4)27(38-40(11,12)30(5,6)7)28(26(33)25(23)32)35-19-21-13-15-22(34-8)16-14-21/h13-18,23-28,32-33H,19H2,1-12H3/b18-17-/t23-,24+,25-,26-,27-,28+/m0/s1
InChIKeyJIAZNQJFGCEFCS-UTZFZEQTSA-N
MW596.91 g/mol
LogP5.58
Rot. Bonds9

About [(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate

[(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate (PubChem CID 102390657) has the molecular formula C30H52O8Si2 and a molecular weight of 596.91 g/mol. Its IUPAC name is [(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate
PubChem CID102390657
Molecular FormulaC30H52O8Si2
Molecular Weight596.91 g/mol
Exact Mass596.32
IUPAC Name[(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate
SMILESCOc1ccc(CO[C@@H]2[C@@H](O)[C@@H](O)[C@@H](OC(C)=O)/C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C30H52O8Si2/c1-20(31)36-23-17-18-24(37-39(9,10)29(2,3)4)27(38-40(11,12)30(5,6)7)28(26(33)25(23)32)35-19-21-13-15-22(34-8)16-14-21/h13-18,23-28,32-33H,19H2,1-12H3/b18-17-/t23-,24+,25-,26-,27-,28+/m0/s1
InChIKeyJIAZNQJFGCEFCS-UTZFZEQTSA-N
XLogP5.58
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.91
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate with MolForge

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Related Compounds

(1R,2S,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[(4-methoxyphenyl)methoxy]cyclobutan-1-ol
CID 11233859
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
CID 21307890
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
(2S,3R,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-6-phenylsulfanyloxan-4-ol
CID 11225595
[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate
CID 11285500
[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
CID 169262430
[(1R,2R,3S,4R,5S)-2-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-oxo-3,4-bis(phenylmethoxy)cyclohexyl] acetate
CID 10864262
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(1R,2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclobutan-1-ol
CID 25257173
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one
CID 101429250

Frequently Asked Questions

What is the IUPAC name of [(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate?
The IUPAC name of [(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate (CID 102390657) is [(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate?
The canonical SMILES for [(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate is COc1ccc(CO[C@@H]2[C@@H](O)[C@@H](O)[C@@H](OC(C)=O)/C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate?
The InChIKey is JIAZNQJFGCEFCS-UTZFZEQTSA-N. The full InChI is InChI=1S/C30H52O8Si2/c1-20(31)36-23-17-18-24(37-39(9,10)29(2,3)4)27(38-40(11,12)30(5,6)7)28(26(33)25(23)32)35-19-21-13-15-22(34-8)16-14-21/h13-18,23-28,32-33H,19H2,1-12H3/b18-17-/t23-,24+,25-,26-,27-,28+/m0/s1.
What are the key properties of [(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate?
[(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate has a molecular weight of 596.91 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate is sourced from PubChem (CID 102390657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).