(1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol

C27H48O2Si — CID 10550714

IUPAC(1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol
SMILESC=C1[C@H]2CC[C@]1(C)[C@@](O)(C1=C(C)CC[C@@H]1[C@@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@@H]2C
InChIInChI=1S/C27H48O2Si/c1-18(14-16-29-30(9,10)25(5,6)7)23-12-11-19(2)24(23)27(28)17-20(3)22-13-15-26(27,8)21(22)4/h18,20,22-23,28H,4,11-17H2,1-3,5-10H3/t18-,20-,22-,23+,26-,27-/m0/s1
InChIKeyROGNEDWSVYIBQU-FFNLXKRKSA-N
MW432.77 g/mol
LogP7.50
Rot. Bonds6

About (1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol

(1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol (PubChem CID 10550714) has the molecular formula C27H48O2Si and a molecular weight of 432.77 g/mol. Its IUPAC name is (1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol
PubChem CID10550714
Molecular FormulaC27H48O2Si
Molecular Weight432.77 g/mol
Exact Mass432.34
IUPAC Name(1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol
SMILESC=C1[C@H]2CC[C@]1(C)[C@@](O)(C1=C(C)CC[C@@H]1[C@@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@@H]2C
InChIInChI=1S/C27H48O2Si/c1-18(14-16-29-30(9,10)25(5,6)7)23-12-11-19(2)24(23)27(28)17-20(3)22-13-15-26(27,8)21(22)4/h18,20,22-23,28H,4,11-17H2,1-3,5-10H3/t18-,20-,22-,23+,26-,27-/m0/s1
InChIKeyROGNEDWSVYIBQU-FFNLXKRKSA-N
XLogP7.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.77
LogP ≤ 57.50
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'}

Analyze (1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol with MolForge

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Related Compounds

(1R,4S,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-ol
CID 72191606
(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol
CID 10574779
(1S,2R,4S,5S)-2-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol
CID 10646408
(5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol
CID 10836510
(1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol
CID 10893855
(1S,2S,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol
CID 10926599
(1R,2R,4R,5R)-1,4-dimethyl-2-(2-methylcyclopenten-1-yl)-8-methylidenebicyclo[3.2.1]octan-2-ol
CID 11053950
(1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol
CID 11796906
(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
(1R,2R,4S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 99772110
(1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol
CID 102216674
2-((3S)-3-{[Tert-butyl(dimethyl)silyl]oxy}-1-cyclohexen-1-YL)-7,7-dimethyl-1-vinylbicyclo[2.2.1]heptan-2-OL
CID 117070414

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol (CID 10550714) is (1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol is C=C1[C@H]2CC[C@]1(C)[C@@](O)(C1=C(C)CC[C@@H]1[C@@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@@H]2C.
What is the InChIKey of (1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol?
The InChIKey is ROGNEDWSVYIBQU-FFNLXKRKSA-N. The full InChI is InChI=1S/C27H48O2Si/c1-18(14-16-29-30(9,10)25(5,6)7)23-12-11-19(2)24(23)27(28)17-20(3)22-13-15-26(27,8)21(22)4/h18,20,22-23,28H,4,11-17H2,1-3,5-10H3/t18-,20-,22-,23+,26-,27-/m0/s1.
What are the key properties of (1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol?
(1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol has a molecular weight of 432.77 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 10550714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).