cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol

C23H42O2Si — CID 146018985

IUPACcis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
SMILESCC(C)[Si](OCC[C@H]1C[C@@]1(O)CCCC1=CCC=CC1)(C(C)C)C(C)C
InChIInChI=1S/C23H42O2Si/c1-18(2)26(19(3)4,20(5)6)25-16-14-22-17-23(22,24)15-10-13-21-11-8-7-9-12-21/h7-8,12,18-20,22,24H,9-11,13-17H2,1-6H3/t22-,23-/m0/s1
InChIKeyRTUMBAKJIJMDQR-GOTSBHOMSA-N
MW378.67 g/mol
LogP6.77
Rot. Bonds11

About cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol

cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol (PubChem CID 146018985) has the molecular formula C23H42O2Si and a molecular weight of 378.67 g/mol. Its IUPAC name is cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
PubChem CID146018985
Molecular FormulaC23H42O2Si
Molecular Weight378.67 g/mol
Exact Mass378.30
IUPAC Namecis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
SMILESCC(C)[Si](OCC[C@H]1C[C@@]1(O)CCCC1=CCC=CC1)(C(C)C)C(C)C
InChIInChI=1S/C23H42O2Si/c1-18(2)26(19(3)4,20(5)6)25-16-14-22-17-23(22,24)15-10-13-21-11-8-7-9-12-21/h7-8,12,18-20,22,24H,9-11,13-17H2,1-6H3/t22-,23-/m0/s1
InChIKeyRTUMBAKJIJMDQR-GOTSBHOMSA-N
XLogP6.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.67
LogP ≤ 56.77
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

trans-(1R,2R)-2-[5-cyclohexa-1,4-dien-1-yl-2-tri(propan-2-yl)silyloxypentyl]-1-methylcyclopropan-1-ol
CID 10971240
trans-(1S,2S)-1-(cyclohexen-1-yl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
CID 11759563
(3R,4RS,7R)-1-(tert-Butyldimethylsilyloxy)-3,7,11-trimethyl-10-dodecen-4-ol
CID 23727931
trans-(1R,2R)-1-(cyclohexen-1-yl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
CID 101029064
trans-(1S,2S)-1-(cyclopenten-1-yl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
CID 134931231
trans-(1R,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4,4-dimethylcyclopenten-1-yl)cyclopropan-1-ol
CID 134941785
cis-(1R,2R)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
CID 134997610
2-[(1R)-4-methyl-5-trimethylsilyloxycyclohex-3-en-1-yl]heptan-2-ol
CID 9922306
2-[(1R)-4-methyl-5-trimethylsilyloxycyclohex-3-en-1-yl]undecan-2-ol
CID 10269552
3-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-prop-2-enylcyclohex-3-en-1-ol
CID 10496236
3-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-1-(cyclohex-2-en-1-ylmethyl)-2,2-dimethylcyclohex-3-en-1-ol
CID 10619680
1-But-3-enyl-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethylcyclohex-3-en-1-ol
CID 10735781

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol?
The IUPAC name of cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol (CID 146018985) is cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol.
What is the SMILES notation for cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol?
The canonical SMILES for cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol is CC(C)[Si](OCC[C@H]1C[C@@]1(O)CCCC1=CCC=CC1)(C(C)C)C(C)C.
What is the InChIKey of cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol?
The InChIKey is RTUMBAKJIJMDQR-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H42O2Si/c1-18(2)26(19(3)4,20(5)6)25-16-14-22-17-23(22,24)15-10-13-21-11-8-7-9-12-21/h7-8,12,18-20,22,24H,9-11,13-17H2,1-6H3/t22-,23-/m0/s1.
What are the key properties of cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol?
cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol has a molecular weight of 378.67 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol is sourced from PubChem (CID 146018985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).