[(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate

C31H54O5Si — CID 11071568

IUPAC[(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
SMILESCC(=O)O[C@H](COC(=O)[C@H]1C(C)=CC[C@@H]2[C@]1(C)CCC1C(C)(C)CCC[C@]12C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O5Si/c1-21-13-14-25-30(8)17-12-16-29(6,7)24(30)15-18-31(25,9)26(21)27(33)34-19-23(36-22(2)32)20-35-37(10,11)28(3,4)5/h13,23-26H,12,14-20H2,1-11H3/t23-,24?,25+,26-,30-,31+/m1/s1
InChIKeyPLOAPZDSIGCNFJ-IKWNHDMQSA-N
MW534.85 g/mol
LogP7.70
Rot. Bonds7

About [(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate

[(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate (PubChem CID 11071568) has the molecular formula C31H54O5Si and a molecular weight of 534.85 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
PubChem CID11071568
Molecular FormulaC31H54O5Si
Molecular Weight534.85 g/mol
Exact Mass534.37
IUPAC Name[(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
SMILESCC(=O)O[C@H](COC(=O)[C@H]1C(C)=CC[C@@H]2[C@]1(C)CCC1C(C)(C)CCC[C@]12C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O5Si/c1-21-13-14-25-30(8)17-12-16-29(6,7)24(30)15-18-31(25,9)26(21)27(33)34-19-23(36-22(2)32)20-35-37(10,11)28(3,4)5/h13,23-26H,12,14-20H2,1-11H3/t23-,24?,25+,26-,30-,31+/m1/s1
InChIKeyPLOAPZDSIGCNFJ-IKWNHDMQSA-N
XLogP7.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.85
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate?
The IUPAC name of [(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate (CID 11071568) is [(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate?
The canonical SMILES for [(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate is CC(=O)O[C@H](COC(=O)[C@H]1C(C)=CC[C@@H]2[C@]1(C)CCC1C(C)(C)CCC[C@]12C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate?
The InChIKey is PLOAPZDSIGCNFJ-IKWNHDMQSA-N. The full InChI is InChI=1S/C31H54O5Si/c1-21-13-14-25-30(8)17-12-16-29(6,7)24(30)15-18-31(25,9)26(21)27(33)34-19-23(36-22(2)32)20-35-37(10,11)28(3,4)5/h13,23-26H,12,14-20H2,1-11H3/t23-,24?,25+,26-,30-,31+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate?
[(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate has a molecular weight of 534.85 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate is sourced from PubChem (CID 11071568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).