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

C24H44O2Si — CID 10739291

IUPAC(1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one
SMILESC[C@H]1CC(=O)C[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]21C
InChIInChI=1S/C24H44O2Si/c1-16-14-17(25)15-19-18(16)10-11-20-23(5,6)21(12-13-24(19,20)7)26-27(8,9)22(2,3)4/h16,18-21H,10-15H2,1-9H3/t16-,18+,19+,20+,21+,24-/m0/s1
InChIKeyYWKMGMSNSHZVEP-VGMJLIPSSA-N
MW392.70 g/mol
LogP6.84
Rot. Bonds2

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

(1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one (PubChem CID 10739291) has the molecular formula C24H44O2Si and a molecular weight of 392.70 g/mol. Its IUPAC name is (1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one.

Molecular Properties

Compound Name(1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one
PubChem CID10739291
Molecular FormulaC24H44O2Si
Molecular Weight392.70 g/mol
Exact Mass392.31
IUPAC Name(1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one
SMILESC[C@H]1CC(=O)C[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]21C
InChIInChI=1S/C24H44O2Si/c1-16-14-17(25)15-19-18(16)10-11-20-23(5,6)21(12-13-24(19,20)7)26-27(8,9)22(2,3)4/h16,18-21H,10-15H2,1-9H3/t16-,18+,19+,20+,21+,24-/m0/s1
InChIKeyYWKMGMSNSHZVEP-VGMJLIPSSA-N
XLogP6.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one?
The IUPAC name of (1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one (CID 10739291) is (1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one.
What is the SMILES notation for (1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one?
The canonical SMILES for (1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one is C[C@H]1CC(=O)C[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]21C.
What is the InChIKey of (1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one?
The InChIKey is YWKMGMSNSHZVEP-VGMJLIPSSA-N. The full InChI is InChI=1S/C24H44O2Si/c1-16-14-17(25)15-19-18(16)10-11-20-23(5,6)21(12-13-24(19,20)7)26-27(8,9)22(2,3)4/h16,18-21H,10-15H2,1-9H3/t16-,18+,19+,20+,21+,24-/m0/s1.
What are the key properties of (1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one?
(1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one has a molecular weight of 392.70 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one is sourced from PubChem (CID 10739291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).