[(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate

C23H42O4Si — CID 56595614

IUPAC[(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate
SMILESC=C(C)C(CC[C@@]1(C)[C@H](COC(C)=O)C(=C)CC[C@@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O4Si/c1-16(2)20(27-28(9,10)22(5,6)7)13-14-23(8)19(15-26-18(4)24)17(3)11-12-21(23)25/h19-21,25H,1,3,11-15H2,2,4-10H3/t19-,20?,21+,23+/m1/s1
InChIKeyCNANOEJXBFXOIM-WRJLQGCZSA-N
MW410.67 g/mol
LogP5.63
Rot. Bonds8

About [(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate

[(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate (PubChem CID 56595614) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is [(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate
PubChem CID56595614
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Name[(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate
SMILESC=C(C)C(CC[C@@]1(C)[C@H](COC(C)=O)C(=C)CC[C@@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O4Si/c1-16(2)20(27-28(9,10)22(5,6)7)13-14-23(8)19(15-26-18(4)24)17(3)11-12-21(23)25/h19-21,25H,1,3,11-15H2,2,4-10H3/t19-,20?,21+,23+/m1/s1
InChIKeyCNANOEJXBFXOIM-WRJLQGCZSA-N
XLogP5.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate?
The IUPAC name of [(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate (CID 56595614) is [(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate?
The canonical SMILES for [(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate is C=C(C)C(CC[C@@]1(C)[C@H](COC(C)=O)C(=C)CC[C@@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate?
The InChIKey is CNANOEJXBFXOIM-WRJLQGCZSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-16(2)20(27-28(9,10)22(5,6)7)13-14-23(8)19(15-26-18(4)24)17(3)11-12-21(23)25/h19-21,25H,1,3,11-15H2,2,4-10H3/t19-,20?,21+,23+/m1/s1.
What are the key properties of [(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate?
[(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate has a molecular weight of 410.67 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate is sourced from PubChem (CID 56595614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).