(1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C23H40O2Si — CID 99772106

IUPAC(1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESC=C[C@@]12CC[C@@H](C[C@@]1(O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)CCC1)C2(C)C
InChIInChI=1S/C23H40O2Si/c1-9-22-14-13-18(21(22,5)6)16-23(22,24)17-11-10-12-19(15-17)25-26(7,8)20(2,3)4/h9,15,18-19,24H,1,10-14,16H2,2-8H3/t18-,19-,22-,23+/m0/s1
InChIKeyFHDSLSJYUUVTNU-DHNNRRLOSA-N
MW376.66 g/mol
LogP6.23
Rot. Bonds4

About (1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 99772106) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is (1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID99772106
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name(1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESC=C[C@@]12CC[C@@H](C[C@@]1(O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)CCC1)C2(C)C
InChIInChI=1S/C23H40O2Si/c1-9-22-14-13-18(21(22,5)6)16-23(22,24)17-11-10-12-19(15-17)25-26(7,8)20(2,3)4/h9,15,18-19,24H,1,10-14,16H2,2-8H3/t18-,19-,22-,23+/m0/s1
InChIKeyFHDSLSJYUUVTNU-DHNNRRLOSA-N
XLogP6.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 56.23
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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 99772106) is (1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is C=C[C@@]12CC[C@@H](C[C@@]1(O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)CCC1)C2(C)C.
What is the InChIKey of (1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is FHDSLSJYUUVTNU-DHNNRRLOSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-9-22-14-13-18(21(22,5)6)16-23(22,24)17-11-10-12-19(15-17)25-26(7,8)20(2,3)4/h9,15,18-19,24H,1,10-14,16H2,2-8H3/t18-,19-,22-,23+/m0/s1.
What are the key properties of (1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 376.66 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 99772106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).