(4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol

C27H44O4Si — CID 134941679

IUPAC(4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol
SMILESCOc1ccc(OC)c([C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CCC3(O)[C@@H]2CCCC3(C)C)c1
InChIInChI=1S/C27H44O4Si/c1-25(2,3)32(8,9)31-23-13-11-17-27(28)21(12-10-16-26(27,4)5)24(23)20-18-19(29-6)14-15-22(20)30-7/h11,13-15,18,21,23-24,28H,10,12,16-17H2,1-9H3/t21-,23+,24-,27?/m1/s1
InChIKeySMYOGNHYBGQCAU-OIEXWRJMSA-N
MW460.73 g/mol
LogP6.70
Rot. Bonds5

About (4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol

(4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol (PubChem CID 134941679) has the molecular formula C27H44O4Si and a molecular weight of 460.73 g/mol. Its IUPAC name is (4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol.

Molecular Properties

Compound Name(4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol
PubChem CID134941679
Molecular FormulaC27H44O4Si
Molecular Weight460.73 g/mol
Exact Mass460.30
IUPAC Name(4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol
SMILESCOc1ccc(OC)c([C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CCC3(O)[C@@H]2CCCC3(C)C)c1
InChIInChI=1S/C27H44O4Si/c1-25(2,3)32(8,9)31-23-13-11-17-27(28)21(12-10-16-26(27,4)5)24(23)20-18-19(29-6)14-15-22(20)30-7/h11,13-15,18,21,23-24,28H,10,12,16-17H2,1-9H3/t21-,23+,24-,27?/m1/s1
InChIKeySMYOGNHYBGQCAU-OIEXWRJMSA-N
XLogP6.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.73
LogP ≤ 56.70
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 (4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol?
The IUPAC name of (4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol (CID 134941679) is (4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol.
What is the SMILES notation for (4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol?
The canonical SMILES for (4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol is COc1ccc(OC)c([C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CCC3(O)[C@@H]2CCCC3(C)C)c1.
What is the InChIKey of (4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol?
The InChIKey is SMYOGNHYBGQCAU-OIEXWRJMSA-N. The full InChI is InChI=1S/C27H44O4Si/c1-25(2,3)32(8,9)31-23-13-11-17-27(28)21(12-10-16-26(27,4)5)24(23)20-18-19(29-6)14-15-22(20)30-7/h11,13-15,18,21,23-24,28H,10,12,16-17H2,1-9H3/t21-,23+,24-,27?/m1/s1.
What are the key properties of (4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol?
(4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol has a molecular weight of 460.73 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol is sourced from PubChem (CID 134941679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).