(3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol

C22H42O2Si — CID 138968866

IUPAC(3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)[C@@H]2CCCCCCCCCC[C@]12O
InChIInChI=1S/C22H42O2Si/c1-18-17-20(24-25(5,6)21(2,3)4)19-15-13-11-9-7-8-10-12-14-16-22(18,19)23/h17,19-20,23H,7-16H2,1-6H3/t19-,20?,22-/m0/s1
InChIKeyDTPDYYLKIFFJKL-DJJOMLBWSA-N
MW366.66 g/mol
LogP6.60
Rot. Bonds2

About (3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol

(3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol (PubChem CID 138968866) has the molecular formula C22H42O2Si and a molecular weight of 366.66 g/mol. Its IUPAC name is (3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol.

Molecular Properties

Compound Name(3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol
PubChem CID138968866
Molecular FormulaC22H42O2Si
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name(3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)[C@@H]2CCCCCCCCCC[C@]12O
InChIInChI=1S/C22H42O2Si/c1-18-17-20(24-25(5,6)21(2,3)4)19-15-13-11-9-7-8-10-12-14-16-22(18,19)23/h17,19-20,23H,7-16H2,1-6H3/t19-,20?,22-/m0/s1
InChIKeyDTPDYYLKIFFJKL-DJJOMLBWSA-N
XLogP6.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 56.60
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 (3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol?
The IUPAC name of (3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol (CID 138968866) is (3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol.
What is the SMILES notation for (3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol?
The canonical SMILES for (3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol is CC1=CC(O[Si](C)(C)C(C)(C)C)[C@@H]2CCCCCCCCCC[C@]12O.
What is the InChIKey of (3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol?
The InChIKey is DTPDYYLKIFFJKL-DJJOMLBWSA-N. The full InChI is InChI=1S/C22H42O2Si/c1-18-17-20(24-25(5,6)21(2,3)4)19-15-13-11-9-7-8-10-12-14-16-22(18,19)23/h17,19-20,23H,7-16H2,1-6H3/t19-,20?,22-/m0/s1.
What are the key properties of (3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol?
(3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol has a molecular weight of 366.66 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,13aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclopenta[12]annulen-3a-ol is sourced from PubChem (CID 138968866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).