[(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate

C23H46O4Si2 — CID 10003496

IUPAC[(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C23H46O4Si2/c1-12-29(13-2,14-3)27-22-17(4)20(25-19(6)24)15-16-21(18(22)5)26-28(10,11)23(7,8)9/h15-18,20-22H,12-14H2,1-11H3/t17-,18+,20-,21-,22-/m1/s1
InChIKeyMKSDQAARMXYYGT-HVYFLLBWSA-N
MW442.79 g/mol
LogP6.54
Rot. Bonds8

About [(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate

[(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate (PubChem CID 10003496) has the molecular formula C23H46O4Si2 and a molecular weight of 442.79 g/mol. Its IUPAC name is [(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate
PubChem CID10003496
Molecular FormulaC23H46O4Si2
Molecular Weight442.79 g/mol
Exact Mass442.29
IUPAC Name[(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C23H46O4Si2/c1-12-29(13-2,14-3)27-22-17(4)20(25-19(6)24)15-16-21(18(22)5)26-28(10,11)23(7,8)9/h15-18,20-22H,12-14H2,1-11H3/t17-,18+,20-,21-,22-/m1/s1
InChIKeyMKSDQAARMXYYGT-HVYFLLBWSA-N
XLogP6.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.79
LogP ≤ 56.54
H-Bond Donors ≤ 50
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

[(E,1S)-1-[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-2-enyl] acetate
CID 11027629
[(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
CID 11292014
methyl (E,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnon-2-enoate
CID 134866070
[(Z,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
CID 134935065
(S)-6-((3R,4R,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)-2,4,6-trimethylheptan-2-yl)-5,6-dihydro-2H-pyran-2-one
CID 139192794
(R)-6-((3S,4S,5S)-3,5-bis((tert-butyldimethylsilyl)oxy)-2,4,6-trimethylheptan-2-yl)-5,6-dihydro-2H-pyran-2-one
CID 139192798
[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
CID 57016053
methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-methoxy-4,6,8,10-tetramethyldodec-2-enoate
CID 58762130
propan-2-yl (Z)-7-[(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]oxolan-3-yl]hept-4-enoate
CID 60080953
(2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
CID 10599755
(2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
CID 10765487
2-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-trimethylsilyloxycyclopenten-1-yl]ethyl 2,2-dimethylpropanoate
CID 10985171

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate (CID 10003496) is [(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate?
The InChIKey is MKSDQAARMXYYGT-HVYFLLBWSA-N. The full InChI is InChI=1S/C23H46O4Si2/c1-12-29(13-2,14-3)27-22-17(4)20(25-19(6)24)15-16-21(18(22)5)26-28(10,11)23(7,8)9/h15-18,20-22H,12-14H2,1-11H3/t17-,18+,20-,21-,22-/m1/s1.
What are the key properties of [(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate?
[(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate has a molecular weight of 442.79 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate is sourced from PubChem (CID 10003496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).