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

C26H44O3Si — CID 11732790

IUPAC(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@]12CC[C@]3(C)[C@H]4CCC5(CO5)C(C=O)[C@]4(C)CC[C@H]3[C@]1(C)C2
InChIInChI=1S/C26H44O3Si/c1-21(2,3)30(7,8)29-26-14-13-23(5)18-10-12-25(17-28-25)20(15-27)22(18,4)11-9-19(23)24(26,6)16-26/h15,18-20H,9-14,16-17H2,1-8H3/t18-,19+,20?,22+,23+,24-,25?,26+/m0/s1
InChIKeyJYRIFWDVPSOLLF-ZTBUMQMQSA-N
MW432.72 g/mol
LogP6.37
Rot. Bonds3

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

(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde (PubChem CID 11732790) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde.

Molecular Properties

Compound Name(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde
PubChem CID11732790
Molecular FormulaC26H44O3Si
Molecular Weight432.72 g/mol
Exact Mass432.31
IUPAC Name(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@]12CC[C@]3(C)[C@H]4CCC5(CO5)C(C=O)[C@]4(C)CC[C@H]3[C@]1(C)C2
InChIInChI=1S/C26H44O3Si/c1-21(2,3)30(7,8)29-26-14-13-23(5)18-10-12-25(17-28-25)20(15-27)22(18,4)11-9-19(23)24(26,6)16-26/h15,18-20H,9-14,16-17H2,1-8H3/t18-,19+,20?,22+,23+,24-,25?,26+/m0/s1
InChIKeyJYRIFWDVPSOLLF-ZTBUMQMQSA-N
XLogP6.37
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.72
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde?
The IUPAC name of (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde (CID 11732790) is (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde.
What is the SMILES notation for (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde?
The canonical SMILES for (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@@]12CC[C@]3(C)[C@H]4CCC5(CO5)C(C=O)[C@]4(C)CC[C@H]3[C@]1(C)C2.
What is the InChIKey of (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde?
The InChIKey is JYRIFWDVPSOLLF-ZTBUMQMQSA-N. The full InChI is InChI=1S/C26H44O3Si/c1-21(2,3)30(7,8)29-26-14-13-23(5)18-10-12-25(17-28-25)20(15-27)22(18,4)11-9-19(23)24(26,6)16-26/h15,18-20H,9-14,16-17H2,1-8H3/t18-,19+,20?,22+,23+,24-,25?,26+/m0/s1.
What are the key properties of (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde?
(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde has a molecular weight of 432.72 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde is sourced from PubChem (CID 11732790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).