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

C26H42O3Si — CID 101149975

IUPAC(1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one
SMILESCC(=O)[C@@]12CC[C@@H]3[C@](C)(CC[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@]34C)[C@H]1CC=C(C)C2=O
InChIInChI=1S/C26H42O3Si/c1-17-10-11-20-23(6)14-15-25(29-30(8,9)22(3,4)5)16-24(25,7)19(23)12-13-26(20,18(2)27)21(17)28/h10,19-20H,11-16H2,1-9H3/t19-,20-,23+,24-,25-,26+/m1/s1
InChIKeyWPHJPPIFIPDNMA-DWUAMQTRSA-N
MW430.71 g/mol
LogP6.48
Rot. Bonds3

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

(1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one (PubChem CID 101149975) has the molecular formula C26H42O3Si and a molecular weight of 430.71 g/mol. Its IUPAC name is (1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one.

Molecular Properties

Compound Name(1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one
PubChem CID101149975
Molecular FormulaC26H42O3Si
Molecular Weight430.71 g/mol
Exact Mass430.29
IUPAC Name(1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one
SMILESCC(=O)[C@@]12CC[C@@H]3[C@](C)(CC[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@]34C)[C@H]1CC=C(C)C2=O
InChIInChI=1S/C26H42O3Si/c1-17-10-11-20-23(6)14-15-25(29-30(8,9)22(3,4)5)16-24(25,7)19(23)12-13-26(20,18(2)27)21(17)28/h10,19-20H,11-16H2,1-9H3/t19-,20-,23+,24-,25-,26+/m1/s1
InChIKeyWPHJPPIFIPDNMA-DWUAMQTRSA-N
XLogP6.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.71
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-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,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one?
The IUPAC name of (1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one (CID 101149975) is (1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one.
What is the SMILES notation for (1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one?
The canonical SMILES for (1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one is CC(=O)[C@@]12CC[C@@H]3[C@](C)(CC[C@@]4(O[Si](C)(C)C(C)(C)C)C[C@]34C)[C@H]1CC=C(C)C2=O.
What is the InChIKey of (1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one?
The InChIKey is WPHJPPIFIPDNMA-DWUAMQTRSA-N. The full InChI is InChI=1S/C26H42O3Si/c1-17-10-11-20-23(6)14-15-25(29-30(8,9)22(3,4)5)16-24(25,7)19(23)12-13-26(20,18(2)27)21(17)28/h10,19-20H,11-16H2,1-9H3/t19-,20-,23+,24-,25-,26+/m1/s1.
What are the key properties of (1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one?
(1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one has a molecular weight of 430.71 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,1bR,3aR,7aR,7bS,9aR)-3a-acetyl-9a-[tert-butyl(dimethyl)silyl]oxy-1a,5,7b-trimethyl-1,1b,2,3,7,7a,8,9-octahydrocyclopropa[a]phenanthren-4-one is sourced from PubChem (CID 101149975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).