[1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium

C35H60CrO3Si — CID 166443980

IUPAC[1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium
SMILESC#C[C@H]1O[C@@H](CC[C@@H](C)/C=C(\C)C[C@H](C)C[C@@H](C)C(=C)COC(=[Cr])C(=C)C)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C35H60O3Si.Cr/c1-14-33-31(12)35(38-39(15-2,16-3)17-4)32(13)34(37-33)19-18-26(7)20-27(8)21-28(9)22-29(10)30(11)24-36-23-25(5)6;/h1,20,26,28-29,31-35H,5,11,15-19,21-22,24H2,2-4,6-10,12-13H3;/b27-20+;/t26-,28+,29-,31-,32-,33-,34+,35+;/m1./s1
InChIKeyKIOUIRAXMOJLND-QUMWICLPSA-N
MW608.94 g/mol
LogP9.29
Rot. Bonds18

About [1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium

[1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium (PubChem CID 166443980) has the molecular formula C35H60CrO3Si and a molecular weight of 608.94 g/mol. Its IUPAC name is [1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium.

Molecular Properties

Compound Name[1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium
PubChem CID166443980
Molecular FormulaC35H60CrO3Si
Molecular Weight608.94 g/mol
Exact Mass608.37
IUPAC Name[1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium
SMILESC#C[C@H]1O[C@@H](CC[C@@H](C)/C=C(\C)C[C@H](C)C[C@@H](C)C(=C)COC(=[Cr])C(=C)C)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C35H60O3Si.Cr/c1-14-33-31(12)35(38-39(15-2,16-3)17-4)32(13)34(37-33)19-18-26(7)20-27(8)21-28(9)22-29(10)30(11)24-36-23-25(5)6;/h1,20,26,28-29,31-35H,5,11,15-19,21-22,24H2,2-4,6-10,12-13H3;/b27-20+;/t26-,28+,29-,31-,32-,33-,34+,35+;/m1./s1
InChIKeyKIOUIRAXMOJLND-QUMWICLPSA-N
XLogP9.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.94
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium with MolForge

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Related Compounds

(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 46197730
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 154709049
carbon monoxide;[1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium
CID 166443979
(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 166443981
[(3R)-2-butyl-3-(3-pentan-3-yloxyprop-1-en-2-yl)cyclohexen-1-yl]oxy-triethylsilane
CID 176427862
tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane
CID 44178526
CID 46197733
CID 46197733
CID 46197734
CID 46197734
tert-butyl-dimethyl-[(2S,6S,7E,10S,11S,12E)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-1-pent-4-ynoxy-10,11-bis(triethylsilyloxy)trideca-7,12-dien-6-yl]oxysilane
CID 101489056
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,9-trimethyl-2-methylideneundec-7-en-1-ol
CID 101505814

Frequently Asked Questions

What is the IUPAC name of [1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium?
The IUPAC name of [1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium (CID 166443980) is [1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium.
What is the SMILES notation for [1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium?
The canonical SMILES for [1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium is C#C[C@H]1O[C@@H](CC[C@@H](C)/C=C(\C)C[C@H](C)C[C@@H](C)C(=C)COC(=[Cr])C(=C)C)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1C.
What is the InChIKey of [1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium?
The InChIKey is KIOUIRAXMOJLND-QUMWICLPSA-N. The full InChI is InChI=1S/C35H60O3Si.Cr/c1-14-33-31(12)35(38-39(15-2,16-3)17-4)32(13)34(37-33)19-18-26(7)20-27(8)21-28(9)22-29(10)30(11)24-36-23-25(5)6;/h1,20,26,28-29,31-35H,5,11,15-19,21-22,24H2,2-4,6-10,12-13H3;/b27-20+;/t26-,28+,29-,31-,32-,33-,34+,35+;/m1./s1.
What are the key properties of [1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium?
[1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium has a molecular weight of 608.94 g/mol, XLogP of 9.29, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-enoxy]-2-methylprop-2-enylidene]chromium is sourced from PubChem (CID 166443980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).