(1aR,1bS,3aS,7aS,7bR,9aS)-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 71547055

IUPAC(1aR,1bS,3aS,7aS,7bR,9aS)-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-/m0/s1
InChIKeyRFSQYPXIKLPRFP-BCZBAPJOSA-N
MW402.70 g/mol
LogP6.91
Rot. Bonds2

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

(1aR,1bS,3aS,7aS,7bR,9aS)-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 71547055) has the molecular formula C25H42O2Si and a molecular weight of 402.70 g/mol. Its IUPAC name is (1aR,1bS,3aS,7aS,7bR,9aS)-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(1aR,1bS,3aS,7aS,7bR,9aS)-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 CID71547055
Molecular FormulaC25H42O2Si
Molecular Weight402.70 g/mol
Exact Mass402.30
IUPAC Name(1aR,1bS,3aS,7aS,7bR,9aS)-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-/m0/s1
InChIKeyRFSQYPXIKLPRFP-BCZBAPJOSA-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 (1aR,1bS,3aS,7aS,7bR,9aS)-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 (1aR,1bS,3aS,7aS,7bR,9aS)-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 (1aR,1bS,3aS,7aS,7bR,9aS)-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 71547055) is (1aR,1bS,3aS,7aS,7bR,9aS)-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 (1aR,1bS,3aS,7aS,7bR,9aS)-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 (1aR,1bS,3aS,7aS,7bR,9aS)-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 (1aR,1bS,3aS,7aS,7bR,9aS)-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-BCZBAPJOSA-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-/m0/s1.
What are the key properties of (1aR,1bS,3aS,7aS,7bR,9aS)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,5,7b-tetramethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one?
(1aR,1bS,3aS,7aS,7bR,9aS)-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 (1aR,1bS,3aS,7aS,7bR,9aS)-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 71547055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).