(1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one

C25H46O3Si — CID 58520962

IUPAC(1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
SMILESC[C@H]1C[C@@H](C)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3[C@](C)(CO)CC(=O)C[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C25H46O3Si/c1-16-10-17(2)19-12-21(28-29(8,9)23(3,4)5)22-24(6,15-26)13-18(27)14-25(22,7)20(19)11-16/h16-17,19-22,26H,10-15H2,1-9H3/t16-,17+,19+,20+,21-,22+,24-,25-/m0/s1
InChIKeyLEQIRGGMKZPQLY-MLFQSARBSA-N
MW422.73 g/mol
LogP6.06
Rot. Bonds3

About (1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one

(1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one (PubChem CID 58520962) has the molecular formula C25H46O3Si and a molecular weight of 422.73 g/mol. Its IUPAC name is (1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one.

Molecular Properties

Compound Name(1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
PubChem CID58520962
Molecular FormulaC25H46O3Si
Molecular Weight422.73 g/mol
Exact Mass422.32
IUPAC Name(1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
SMILESC[C@H]1C[C@@H](C)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3[C@](C)(CO)CC(=O)C[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C25H46O3Si/c1-16-10-17(2)19-12-21(28-29(8,9)23(3,4)5)22-24(6,15-26)13-18(27)14-25(22,7)20(19)11-16/h16-17,19-22,26H,10-15H2,1-9H3/t16-,17+,19+,20+,21-,22+,24-,25-/m0/s1
InChIKeyLEQIRGGMKZPQLY-MLFQSARBSA-N
XLogP6.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
The IUPAC name of (1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one (CID 58520962) is (1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one.
What is the SMILES notation for (1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
The canonical SMILES for (1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one is C[C@H]1C[C@@H](C)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3[C@](C)(CO)CC(=O)C[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
The InChIKey is LEQIRGGMKZPQLY-MLFQSARBSA-N. The full InChI is InChI=1S/C25H46O3Si/c1-16-10-17(2)19-12-21(28-29(8,9)23(3,4)5)22-24(6,15-26)13-18(27)14-25(22,7)20(19)11-16/h16-17,19-22,26H,10-15H2,1-9H3/t16-,17+,19+,20+,21-,22+,24-,25-/m0/s1.
What are the key properties of (1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
(1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one has a molecular weight of 422.73 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bR,6S,8R,8aR,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one is sourced from PubChem (CID 58520962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).