(1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol

C26H46O2Si — CID 10502149

IUPAC(1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol
SMILESC=CC1=CC(O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]23C)[C@@H]1C
InChIInChI=1S/C26H46O2Si/c1-11-18-16-20(27)23-19(17(18)2)12-13-21-25(6,7)22(14-15-26(21,23)8)28-29(9,10)24(3,4)5/h11,16-17,19-23,27H,1,12-15H2,2-10H3/t17-,19-,20?,21-,22-,23+,26-/m1/s1
InChIKeyXULHAIVCSHSXFN-JWMRYIGOSA-N
MW418.74 g/mol
LogP6.97
Rot. Bonds3

About (1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol

(1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol (PubChem CID 10502149) has the molecular formula C26H46O2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is (1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol.

Molecular Properties

Compound Name(1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol
PubChem CID10502149
Molecular FormulaC26H46O2Si
Molecular Weight418.74 g/mol
Exact Mass418.33
IUPAC Name(1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol
SMILESC=CC1=CC(O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]23C)[C@@H]1C
InChIInChI=1S/C26H46O2Si/c1-11-18-16-20(27)23-19(17(18)2)12-13-21-25(6,7)22(14-15-26(21,23)8)28-29(9,10)24(3,4)5/h11,16-17,19-23,27H,1,12-15H2,2-10H3/t17-,19-,20?,21-,22-,23+,26-/m1/s1
InChIKeyXULHAIVCSHSXFN-JWMRYIGOSA-N
XLogP6.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol?
The IUPAC name of (1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol (CID 10502149) is (1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol.
What is the SMILES notation for (1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol?
The canonical SMILES for (1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol is C=CC1=CC(O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]23C)[C@@H]1C.
What is the InChIKey of (1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol?
The InChIKey is XULHAIVCSHSXFN-JWMRYIGOSA-N. The full InChI is InChI=1S/C26H46O2Si/c1-11-18-16-20(27)23-19(17(18)2)12-13-21-25(6,7)22(14-15-26(21,23)8)28-29(9,10)24(3,4)5/h11,16-17,19-23,27H,1,12-15H2,2-10H3/t17-,19-,20?,21-,22-,23+,26-/m1/s1.
What are the key properties of (1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol?
(1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol has a molecular weight of 418.74 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol is sourced from PubChem (CID 10502149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).