(2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol

C27H37NO2Si — CID 68832050

IUPAC(2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol
SMILESCC[C@]12C=C[C@](O)(c3cccnc3)C[C@H]1CCc1cc(O[Si](C)(C)C(C)(C)C)ccc12
InChIInChI=1S/C27H37NO2Si/c1-7-26-14-15-27(29,22-9-8-16-28-19-22)18-21(26)11-10-20-17-23(12-13-24(20)26)30-31(5,6)25(2,3)4/h8-9,12-17,19,21,29H,7,10-11,18H2,1-6H3/t21-,26+,27-/m1/s1
InChIKeyCZJBVARNEAIVRI-COFKYPDJSA-N
MW435.68 g/mol
LogP6.52
Rot. Bonds4

About (2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol

(2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol (PubChem CID 68832050) has the molecular formula C27H37NO2Si and a molecular weight of 435.68 g/mol. Its IUPAC name is (2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol
PubChem CID68832050
Molecular FormulaC27H37NO2Si
Molecular Weight435.68 g/mol
Exact Mass435.26
IUPAC Name(2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol
SMILESCC[C@]12C=C[C@](O)(c3cccnc3)C[C@H]1CCc1cc(O[Si](C)(C)C(C)(C)C)ccc12
InChIInChI=1S/C27H37NO2Si/c1-7-26-14-15-27(29,22-9-8-16-28-19-22)18-21(26)11-10-20-17-23(12-13-24(20)26)30-31(5,6)25(2,3)4/h8-9,12-17,19,21,29H,7,10-11,18H2,1-6H3/t21-,26+,27-/m1/s1
InChIKeyCZJBVARNEAIVRI-COFKYPDJSA-N
XLogP6.52
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.68
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol?
The IUPAC name of (2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol (CID 68832050) is (2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol.
What is the SMILES notation for (2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol?
The canonical SMILES for (2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol is CC[C@]12C=C[C@](O)(c3cccnc3)C[C@H]1CCc1cc(O[Si](C)(C)C(C)(C)C)ccc12.
What is the InChIKey of (2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol?
The InChIKey is CZJBVARNEAIVRI-COFKYPDJSA-N. The full InChI is InChI=1S/C27H37NO2Si/c1-7-26-14-15-27(29,22-9-8-16-28-19-22)18-21(26)11-10-20-17-23(12-13-24(20)26)30-31(5,6)25(2,3)4/h8-9,12-17,19,21,29H,7,10-11,18H2,1-6H3/t21-,26+,27-/m1/s1.
What are the key properties of (2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol?
(2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol has a molecular weight of 435.68 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-ethyl-2-pyridin-3-yl-1,9,10,10a-tetrahydrophenanthren-2-ol is sourced from PubChem (CID 68832050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).