[(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane

C30H42O4Si — CID 22853983

IUPAC[(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane
SMILESCOc1ccc([C@H]2C[C@]3(C)C(O[Si](C)(C)C)=CC[C@H]3[C@@H]3CC=C4CC5(CC[C@@H]4[C@H]32)OCCO5)cc1
InChIInChI=1S/C30H42O4Si/c1-29-19-25(20-6-9-22(31-2)10-7-20)28-23-14-15-30(32-16-17-33-30)18-21(23)8-11-24(28)26(29)12-13-27(29)34-35(3,4)5/h6-10,13,23-26,28H,11-12,14-19H2,1-5H3/t23-,24-,25+,26-,28+,29-/m0/s1
InChIKeyLULUZSFWTJLKCO-XANUOQKZSA-N
MW494.75 g/mol
LogP7.05
Rot. Bonds4

About [(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane

[(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane (PubChem CID 22853983) has the molecular formula C30H42O4Si and a molecular weight of 494.75 g/mol. Its IUPAC name is [(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane
PubChem CID22853983
Molecular FormulaC30H42O4Si
Molecular Weight494.75 g/mol
Exact Mass494.29
IUPAC Name[(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane
SMILESCOc1ccc([C@H]2C[C@]3(C)C(O[Si](C)(C)C)=CC[C@H]3[C@@H]3CC=C4CC5(CC[C@@H]4[C@H]32)OCCO5)cc1
InChIInChI=1S/C30H42O4Si/c1-29-19-25(20-6-9-22(31-2)10-7-20)28-23-14-15-30(32-16-17-33-30)18-21(23)8-11-24(28)26(29)12-13-27(29)34-35(3,4)5/h6-10,13,23-26,28H,11-12,14-19H2,1-5H3/t23-,24-,25+,26-,28+,29-/m0/s1
InChIKeyLULUZSFWTJLKCO-XANUOQKZSA-N
XLogP7.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane?
The IUPAC name of [(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane (CID 22853983) is [(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane.
What is the SMILES notation for [(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane?
The canonical SMILES for [(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane is COc1ccc([C@H]2C[C@]3(C)C(O[Si](C)(C)C)=CC[C@H]3[C@@H]3CC=C4CC5(CC[C@@H]4[C@H]32)OCCO5)cc1.
What is the InChIKey of [(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane?
The InChIKey is LULUZSFWTJLKCO-XANUOQKZSA-N. The full InChI is InChI=1S/C30H42O4Si/c1-29-19-25(20-6-9-22(31-2)10-7-20)28-23-14-15-30(32-16-17-33-30)18-21(23)8-11-24(28)26(29)12-13-27(29)34-35(3,4)5/h6-10,13,23-26,28H,11-12,14-19H2,1-5H3/t23-,24-,25+,26-,28+,29-/m0/s1.
What are the key properties of [(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane?
[(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane has a molecular weight of 494.75 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8'R,9'S,10'R,11'S,13'S,14'S)-11'-(4-methoxyphenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]oxy-trimethylsilane is sourced from PubChem (CID 22853983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).