2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol

C22H40O3Si — CID 11291954

IUPAC2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H](C[C@@H]1CC=CC[C@@]1(C)CO)C1=CCCCC1O
InChIInChI=1S/C22H40O3Si/c1-21(2,3)26(5,6)25-20(18-12-7-8-13-19(18)24)15-17-11-9-10-14-22(17,4)16-23/h9-10,12,17,19-20,23-24H,7-8,11,13-16H2,1-6H3/t17-,19?,20+,22-/m0/s1
InChIKeySNHMSSSFCVLEIW-NRFIUKIUSA-N
MW380.65 g/mol
LogP5.20
Rot. Bonds6

About 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol

2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol (PubChem CID 11291954) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol
PubChem CID11291954
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Name2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H](C[C@@H]1CC=CC[C@@]1(C)CO)C1=CCCCC1O
InChIInChI=1S/C22H40O3Si/c1-21(2,3)26(5,6)25-20(18-12-7-8-13-19(18)24)15-17-11-9-10-14-22(17,4)16-23/h9-10,12,17,19-20,23-24H,7-8,11,13-16H2,1-6H3/t17-,19?,20+,22-/m0/s1
InChIKeySNHMSSSFCVLEIW-NRFIUKIUSA-N
XLogP5.20
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol?
The IUPAC name of 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol (CID 11291954) is 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol.
What is the SMILES notation for 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol?
The canonical SMILES for 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol is CC(C)(C)[Si](C)(C)O[C@H](C[C@@H]1CC=CC[C@@]1(C)CO)C1=CCCCC1O.
What is the InChIKey of 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol?
The InChIKey is SNHMSSSFCVLEIW-NRFIUKIUSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-21(2,3)26(5,6)25-20(18-12-7-8-13-19(18)24)15-17-11-9-10-14-22(17,4)16-23/h9-10,12,17,19-20,23-24H,7-8,11,13-16H2,1-6H3/t17-,19?,20+,22-/m0/s1.
What are the key properties of 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol?
2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol has a molecular weight of 380.65 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 11291954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).