(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol

C19H38O3Si — CID 10665040

IUPAC(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol
SMILESCC(O)/C=C/[C@@]1(O)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H38O3Si/c1-14-12-16(22-23(8,9)17(3,4)5)13-18(6,7)19(14,21)11-10-15(2)20/h10-11,14-16,20-21H,12-13H2,1-9H3/b11-10+/t14-,15?,16+,19-/m1/s1
InChIKeyLEZOPJCELKLELB-MMMIXBGBSA-N
MW342.60 g/mol
LogP4.50
Rot. Bonds4

About (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol

(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol (PubChem CID 10665040) has the molecular formula C19H38O3Si and a molecular weight of 342.60 g/mol. Its IUPAC name is (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol
PubChem CID10665040
Molecular FormulaC19H38O3Si
Molecular Weight342.60 g/mol
Exact Mass342.26
IUPAC Name(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol
SMILESCC(O)/C=C/[C@@]1(O)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H38O3Si/c1-14-12-16(22-23(8,9)17(3,4)5)13-18(6,7)19(14,21)11-10-15(2)20/h10-11,14-16,20-21H,12-13H2,1-9H3/b11-10+/t14-,15?,16+,19-/m1/s1
InChIKeyLEZOPJCELKLELB-MMMIXBGBSA-N
XLogP4.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(1S,4S,6S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 73346008
(1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol
CID 71746440
(1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 5319328
1-(3-Hydroxybut-1-enyl)-2,2,6-trimethylcyclohexane-1,4-diol
CID 74193868
(1R,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 93233147
[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
CID 11409360
(1R,4S,4aS,8aS)-4-(tert-Butyl-dimethylsilyl)oxy-1,4a-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-ol
CID 178308
(1S,4S,6R)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 10966260
3,6-Dihydroxy-megastigm-7-en-9-ol
CID 23902364
1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 20164379
(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylhex-4-en-3-ol
CID 10595092
3,4-dimethyl-1-[(1R,2R)-2-prop-1-en-2-yl-2-triethylsilyloxycyclohexyl]pent-3-en-2-ol
CID 11122130

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol?
The IUPAC name of (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol (CID 10665040) is (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol.
What is the SMILES notation for (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol?
The canonical SMILES for (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol is CC(O)/C=C/[C@@]1(O)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol?
The InChIKey is LEZOPJCELKLELB-MMMIXBGBSA-N. The full InChI is InChI=1S/C19H38O3Si/c1-14-12-16(22-23(8,9)17(3,4)5)13-18(6,7)19(14,21)11-10-15(2)20/h10-11,14-16,20-21H,12-13H2,1-9H3/b11-10+/t14-,15?,16+,19-/m1/s1.
What are the key properties of (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol?
(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol has a molecular weight of 342.60 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol is sourced from PubChem (CID 10665040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).