methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate

C24H40O3Si — CID 100949577

IUPACmethyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H]3C=C(O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]1CC=C(C)C2
InChIInChI=1S/C24H40O3Si/c1-17-9-10-20-23(5)13-12-19(27-28(7,8)22(2,3)4)15-18(23)11-14-24(20,16-17)21(25)26-6/h9,15,18,20H,10-14,16H2,1-8H3/t18-,20+,23-,24+/m0/s1
InChIKeyROQUTIWKIKYXJG-GONLTWLXSA-N
MW404.67 g/mol
LogP6.62
Rot. Bonds3

About methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate

methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate (PubChem CID 100949577) has the molecular formula C24H40O3Si and a molecular weight of 404.67 g/mol. Its IUPAC name is methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
PubChem CID100949577
Molecular FormulaC24H40O3Si
Molecular Weight404.67 g/mol
Exact Mass404.27
IUPAC Namemethyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H]3C=C(O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]1CC=C(C)C2
InChIInChI=1S/C24H40O3Si/c1-17-9-10-20-23(5)13-12-19(27-28(7,8)22(2,3)4)15-18(23)11-14-24(20,16-17)21(25)26-6/h9,15,18,20H,10-14,16H2,1-8H3/t18-,20+,23-,24+/m0/s1
InChIKeyROQUTIWKIKYXJG-GONLTWLXSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.67
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate?
The IUPAC name of methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate (CID 100949577) is methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate.
What is the SMILES notation for methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate?
The canonical SMILES for methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate is COC(=O)[C@@]12CC[C@H]3C=C(O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]1CC=C(C)C2.
What is the InChIKey of methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate?
The InChIKey is ROQUTIWKIKYXJG-GONLTWLXSA-N. The full InChI is InChI=1S/C24H40O3Si/c1-17-9-10-20-23(5)13-12-19(27-28(7,8)22(2,3)4)15-18(23)11-14-24(20,16-17)21(25)26-6/h9,15,18,20H,10-14,16H2,1-8H3/t18-,20+,23-,24+/m0/s1.
What are the key properties of methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate?
methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate has a molecular weight of 404.67 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,4bR,8aR,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-3,4,4b,5,8,9,10,10a-octahydrophenanthrene-8a-carboxylate is sourced from PubChem (CID 100949577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).