(1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one

C25H42O2Si — CID 10883938

IUPAC(1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one
SMILESCC1=CC[C@@H]2[C@@]3(C)CC[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]3CC[C@@]2(C)C1=O
InChIInChI=1S/C25H42O2Si/c1-17-10-11-18-22(5)14-15-25(27-28(8,9)21(2,3)4)16-24(25,7)19(22)12-13-23(18,6)20(17)26/h10,18-19H,11-16H2,1-9H3/t18-,19-,22-,23-,24+,25-/m1/s1
InChIKeyRFSQYPXIKLPRFP-MDYXMDKASA-N
MW402.70 g/mol
LogP6.91
Rot. Bonds2

About (1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one

(1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one (PubChem CID 10883938) has the molecular formula C25H42O2Si and a molecular weight of 402.70 g/mol. Its IUPAC name is (1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one.

Molecular Properties

Compound Name(1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one
PubChem CID10883938
Molecular FormulaC25H42O2Si
Molecular Weight402.70 g/mol
Exact Mass402.30
IUPAC Name(1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one
SMILESCC1=CC[C@@H]2[C@@]3(C)CC[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]3CC[C@@]2(C)C1=O
InChIInChI=1S/C25H42O2Si/c1-17-10-11-18-22(5)14-15-25(27-28(8,9)21(2,3)4)16-24(25,7)19(22)12-13-23(18,6)20(17)26/h10,18-19H,11-16H2,1-9H3/t18-,19-,22-,23-,24+,25-/m1/s1
InChIKeyRFSQYPXIKLPRFP-MDYXMDKASA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.70
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one?
The IUPAC name of (1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one (CID 10883938) is (1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one.
What is the SMILES notation for (1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one?
The canonical SMILES for (1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one is CC1=CC[C@@H]2[C@@]3(C)CC[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H]3CC[C@@]2(C)C1=O.
What is the InChIKey of (1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one?
The InChIKey is RFSQYPXIKLPRFP-MDYXMDKASA-N. The full InChI is InChI=1S/C25H42O2Si/c1-17-10-11-18-22(5)14-15-25(27-28(8,9)21(2,3)4)16-24(25,7)19(22)12-13-23(18,6)20(17)26/h10,18-19H,11-16H2,1-9H3/t18-,19-,22-,23-,24+,25-/m1/s1.
What are the key properties of (1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one?
(1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one has a molecular weight of 402.70 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,1bR,3aR,7aR,7bS,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one is sourced from PubChem (CID 10883938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).