(1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde

C26H44O2Si — CID 11069764

IUPAC(1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(O[Si](C)(C)C(C)(C)C)C[C@@]32C)[C@@H]1C=O
InChIInChI=1S/C26H44O2Si/c1-18-10-11-20-23(5,19(18)16-27)13-12-21-24(20,6)14-15-26(17-25(21,26)7)28-29(8,9)22(2,3)4/h16,19-21H,1,10-15,17H2,2-9H3/t19-,20+,21-,23+,24-,25+,26-/m1/s1
InChIKeyMXAAGXVTOOLGTM-NUMLBDLNSA-N
MW416.72 g/mol
LogP7.15
Rot. Bonds3

About (1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde

(1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde (PubChem CID 11069764) has the molecular formula C26H44O2Si and a molecular weight of 416.72 g/mol. Its IUPAC name is (1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde.

Molecular Properties

Compound Name(1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde
PubChem CID11069764
Molecular FormulaC26H44O2Si
Molecular Weight416.72 g/mol
Exact Mass416.31
IUPAC Name(1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(O[Si](C)(C)C(C)(C)C)C[C@@]32C)[C@@H]1C=O
InChIInChI=1S/C26H44O2Si/c1-18-10-11-20-23(5,19(18)16-27)13-12-21-24(20,6)14-15-26(17-25(21,26)7)28-29(8,9)22(2,3)4/h16,19-21H,1,10-15,17H2,2-9H3/t19-,20+,21-,23+,24-,25+,26-/m1/s1
InChIKeyMXAAGXVTOOLGTM-NUMLBDLNSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde?
The IUPAC name of (1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde (CID 11069764) is (1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde.
What is the SMILES notation for (1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde?
The canonical SMILES for (1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde is C=C1CC[C@H]2[C@@](C)(CC[C@@H]3[C@]2(C)CC[C@@]2(O[Si](C)(C)C(C)(C)C)C[C@@]32C)[C@@H]1C=O.
What is the InChIKey of (1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde?
The InChIKey is MXAAGXVTOOLGTM-NUMLBDLNSA-N. The full InChI is InChI=1S/C26H44O2Si/c1-18-10-11-20-23(5,19(18)16-27)13-12-21-24(20,6)14-15-26(17-25(21,26)7)28-29(8,9)22(2,3)4/h16,19-21H,1,10-15,17H2,2-9H3/t19-,20+,21-,23+,24-,25+,26-/m1/s1.
What are the key properties of (1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde?
(1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde has a molecular weight of 416.72 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,1bR,3aR,4R,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethyl-5-methylidene-1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-4-carbaldehyde is sourced from PubChem (CID 11069764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).