methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate

C35H66O6Si2 — CID 69266490

IUPACmethyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate
SMILESCCCCCC(/C=C/[C@@H]1C(CCCCCCC(=O)OC)=C(OC(C)=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O6Si2/c1-14-15-18-21-28(40-42(10,11)34(3,4)5)24-25-30-29(22-19-16-17-20-23-33(37)38-9)31(39-27(2)36)26-32(30)41-43(12,13)35(6,7)8/h24-25,28,30,32H,14-23,26H2,1-13H3/b25-24+/t28?,30-,32-/m1/s1
InChIKeyOAFXMESNIRNCDF-AUTOMVDBSA-N
MW639.08 g/mol
LogP10.25
Rot. Bonds18

About methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate

methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate (PubChem CID 69266490) has the molecular formula C35H66O6Si2 and a molecular weight of 639.08 g/mol. Its IUPAC name is methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate
PubChem CID69266490
Molecular FormulaC35H66O6Si2
Molecular Weight639.08 g/mol
Exact Mass638.44
IUPAC Namemethyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate
SMILESCCCCCC(/C=C/[C@@H]1C(CCCCCCC(=O)OC)=C(OC(C)=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O6Si2/c1-14-15-18-21-28(40-42(10,11)34(3,4)5)24-25-30-29(22-19-16-17-20-23-33(37)38-9)31(39-27(2)36)26-32(30)41-43(12,13)35(6,7)8/h24-25,28,30,32H,14-23,26H2,1-13H3/b25-24+/t28?,30-,32-/m1/s1
InChIKeyOAFXMESNIRNCDF-AUTOMVDBSA-N
XLogP10.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl (5Z,13E,15S)-9,11alpha,15-tris[(trimethylsilyl)oxy]prosta-5,8,13-trien-1-oate
CID 165340442
methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate
CID 15867789
methyl 7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethylsulfonyloxy)cyclopenten-1-yl]heptanoate
CID 57151749
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 134867137
(1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 138976282
(1S,6S,9R,13R,14Z,17R)-15-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 138976283
Prosta-11,15-dien-1-oic acid, 7,9,13-tris[(trimethylsilyl)oxy], methyl ester
CID 5375250
(1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 72700970
(1S,6S,9R,13R,14Z,17R,19S)-15-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 72700971
methyl (11R,12R,13E,15S,17R)-9-methyl-11,15-bis(tert-butyldimethylsiloxy)-17,20-dimethylprosta-8,13-dienoate
CID 15867794
7-[(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylcyclopenten-1-yl]heptanoic acid
CID 18395455

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate (CID 69266490) is methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate is CCCCCC(/C=C/[C@@H]1C(CCCCCCC(=O)OC)=C(OC(C)=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The InChIKey is OAFXMESNIRNCDF-AUTOMVDBSA-N. The full InChI is InChI=1S/C35H66O6Si2/c1-14-15-18-21-28(40-42(10,11)34(3,4)5)24-25-30-29(22-19-16-17-20-23-33(37)38-9)31(39-27(2)36)26-32(30)41-43(12,13)35(6,7)8/h24-25,28,30,32H,14-23,26H2,1-13H3/b25-24+/t28?,30-,32-/m1/s1.
What are the key properties of methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate has a molecular weight of 639.08 g/mol, XLogP of 10.25, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4R,5R)-2-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]heptanoate is sourced from PubChem (CID 69266490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).