[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate

C25H46O4Si — CID 135021661

IUPAC[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate
SMILESC=CCC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@@](C)(CC[C@H](O)C(=C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C25H46O4Si/c1-10-14-15-21(7)22(8)28-24(27)17-19-25(9,18-16-23(26)20(5)6)29-30(11-2,12-3)13-4/h10,17,19,21-23,26H,1,5,11-16,18H2,2-4,6-9H3/b19-17+/t21-,22+,23-,25+/m0/s1
InChIKeyWSBUKPRHDKDOLO-IQAZTVGJSA-N
MW438.73 g/mol
LogP6.57
Rot. Bonds16

About [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate

[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate (PubChem CID 135021661) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate.

Molecular Properties

Compound Name[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate
PubChem CID135021661
Molecular FormulaC25H46O4Si
Molecular Weight438.73 g/mol
Exact Mass438.32
IUPAC Name[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate
SMILESC=CCC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@@](C)(CC[C@H](O)C(=C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C25H46O4Si/c1-10-14-15-21(7)22(8)28-24(27)17-19-25(9,18-16-23(26)20(5)6)29-30(11-2,12-3)13-4/h10,17,19,21-23,26H,1,5,11-16,18H2,2-4,6-9H3/b19-17+/t21-,22+,23-,25+/m0/s1
InChIKeyWSBUKPRHDKDOLO-IQAZTVGJSA-N
XLogP6.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 6444600
CID 6444600
Cineromycin B
CID 11220127
5,6-Dihydrocineromycin B
CID 10709065
Oxycineromycin B
CID 156580491
methyl (2E,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11337693
methyl (2E,5S,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11372151
methyl (2E,5S,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 173665169
methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyloct-2-enoate
CID 10958075
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
methyl (2E,4S,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethyldeca-2,8-dienoate
CID 11394194
(3E,5R,8S,9E,13S,14R)-8-hydroxy-5,9,13,14-tetramethyl-5-triethylsilyloxy-1-oxacyclotetradeca-3,9-dien-2-one
CID 25213182
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-10-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606633

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate?
The IUPAC name of [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate (CID 135021661) is [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate.
What is the SMILES notation for [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate?
The canonical SMILES for [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate is C=CCC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@@](C)(CC[C@H](O)C(=C)C)O[Si](CC)(CC)CC.
What is the InChIKey of [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate?
The InChIKey is WSBUKPRHDKDOLO-IQAZTVGJSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-10-14-15-21(7)22(8)28-24(27)17-19-25(9,18-16-23(26)20(5)6)29-30(11-2,12-3)13-4/h10,17,19,21-23,26H,1,5,11-16,18H2,2-4,6-9H3/b19-17+/t21-,22+,23-,25+/m0/s1.
What are the key properties of [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate?
[(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate has a molecular weight of 438.73 g/mol, XLogP of 6.57, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-methylhept-6-en-2-yl] (2E,4R,7S)-7-hydroxy-4,8-dimethyl-4-triethylsilyloxynona-2,8-dienoate is sourced from PubChem (CID 135021661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).