(2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol

C25H44O2Si — CID 135068230

IUPAC(2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol
SMILESC/C1=C/C(O)C#C[C@](C)([C@H](C)CCO[Si](C)(C)C(C)(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C25H44O2Si/c1-20-11-10-12-21(2)19-23(26)14-17-25(7,16-13-20)22(3)15-18-27-28(8,9)24(4,5)6/h11,19,22-23,26H,10,12-13,15-16,18H2,1-9H3/b20-11+,21-19-/t22-,23?,25-/m1/s1
InChIKeyGMZQSHPUDHRRRS-YBMQKQARSA-N
MW404.71 g/mol
LogP6.87
Rot. Bonds5

About (2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol

(2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol (PubChem CID 135068230) has the molecular formula C25H44O2Si and a molecular weight of 404.71 g/mol. Its IUPAC name is (2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol.

Molecular Properties

Compound Name(2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol
PubChem CID135068230
Molecular FormulaC25H44O2Si
Molecular Weight404.71 g/mol
Exact Mass404.31
IUPAC Name(2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol
SMILESC/C1=C/C(O)C#C[C@](C)([C@H](C)CCO[Si](C)(C)C(C)(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C25H44O2Si/c1-20-11-10-12-21(2)19-23(26)14-17-25(7,16-13-20)22(3)15-18-27-28(8,9)24(4,5)6/h11,19,22-23,26H,10,12-13,15-16,18H2,1-9H3/b20-11+,21-19-/t22-,23?,25-/m1/s1
InChIKeyGMZQSHPUDHRRRS-YBMQKQARSA-N
XLogP6.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol with MolForge

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Related Compounds

(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol
CID 10884234
(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol
CID 11163507
(1R,6R)-5,5,6-trimethyl-3-(4-trimethylsilylbut-3-ynyl)cyclohex-2-en-1-ol
CID 14221277
3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 15489655
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
CID 91225739
3-[(6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol
CID 134865610
(4R,6S)-3,3,6,10-tetramethyl-1-trimethylsilylundec-9-en-1-yn-4-ol
CID 134967878
(3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol
CID 138968866
2-Buten-1-ol, 4-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-3-methyl-, (1alpha(E),2beta)-
CID 6442719
(4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol
CID 11056381
(E)-1-(4-tert-butylcyclohexen-1-yl)-3-trimethylsilylprop-2-en-1-ol
CID 13212258
2-[5-(Tert-butyl)dimethysilyloxy-1-cyclooctylidene]ethanol
CID 131725171

Frequently Asked Questions

What is the IUPAC name of (2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol?
The IUPAC name of (2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol (CID 135068230) is (2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol.
What is the SMILES notation for (2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol?
The canonical SMILES for (2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol is C/C1=C/C(O)C#C[C@](C)([C@H](C)CCO[Si](C)(C)C(C)(C)C)CC/C(C)=C/CC1.
What is the InChIKey of (2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol?
The InChIKey is GMZQSHPUDHRRRS-YBMQKQARSA-N. The full InChI is InChI=1S/C25H44O2Si/c1-20-11-10-12-21(2)19-23(26)14-17-25(7,16-13-20)22(3)15-18-27-28(8,9)24(4,5)6/h11,19,22-23,26H,10,12-13,15-16,18H2,1-9H3/b20-11+,21-19-/t22-,23?,25-/m1/s1.
What are the key properties of (2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol?
(2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol has a molecular weight of 404.71 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol is sourced from PubChem (CID 135068230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).