(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol

C17H32O2Si — CID 11044678

IUPAC(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol
SMILESCC1=CCC=C(C[C@H](O)CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H32O2Si/c1-14-8-7-9-15(12-14)13-16(18)10-11-19-20(5,6)17(2,3)4/h8-9,16,18H,7,10-13H2,1-6H3/t16-/m1/s1
InChIKeyYKZHVHDVOBUHFN-MRXNPFEDSA-N
MW296.53 g/mol
LogP4.82
Rot. Bonds6

About (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol

(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol (PubChem CID 11044678) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol
PubChem CID11044678
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol
SMILESCC1=CCC=C(C[C@H](O)CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H32O2Si/c1-14-8-7-9-15(12-14)13-16(18)10-11-19-20(5,6)17(2,3)4/h8-9,16,18H,7,10-13H2,1-6H3/t16-/m1/s1
InChIKeyYKZHVHDVOBUHFN-MRXNPFEDSA-N
XLogP4.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.82
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'}

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Related Compounds

4-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexa-1,5-dien-1-ylamino)butan-2-ol
CID 141220101
(3S)-1-[tert-butyl(dimethyl)silyl]oxydecan-3-ol
CID 125490283
(3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpentane-2,3-diol
CID 71545770
1-amino-5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol
CID 101445135
(Z,5R)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,5-diol
CID 53255144
(2S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentan-2-ol
CID 163365178
4-[tert-butyl(dimethyl)silyl]oxy-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butan-2-ol
CID 67134728
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutane-1,2-diol
CID 175760972
(6S)-6-[(2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]piperidin-2-one
CID 102319341
(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopent-2-en-1-one
CID 10684338
(1R,2S,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentane-1,2,3-triol
CID 10853609
ethyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate
CID 11210874

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol?
The IUPAC name of (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol (CID 11044678) is (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol.
What is the SMILES notation for (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol?
The canonical SMILES for (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol is CC1=CCC=C(C[C@H](O)CCO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol?
The InChIKey is YKZHVHDVOBUHFN-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-14-8-7-9-15(12-14)13-16(18)10-11-19-20(5,6)17(2,3)4/h8-9,16,18H,7,10-13H2,1-6H3/t16-/m1/s1.
What are the key properties of (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol?
(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol has a molecular weight of 296.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methylcyclohexa-1,4-dien-1-yl)butan-2-ol is sourced from PubChem (CID 11044678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).