2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate

C29H50O6Si — CID 70643536

IUPAC2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate
SMILESCC(=O)OCC[C@H]1CC(O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@]2(C)C(=O)CCC2[C@@H]1OC(C)=O
InChIInChI=1S/C29H50O6Si/c1-19(30)33-17-14-21-18-22(35-36(8,9)27(3,4)5)12-15-28(21,6)24-13-16-29(7)23(10-11-25(29)32)26(24)34-20(2)31/h21-24,26H,10-18H2,1-9H3/t21-,22?,23?,24?,26-,28-,29-/m0/s1
InChIKeySSBIHCCYRATBBI-IQOWFFPPSA-N
MW522.80 g/mol
LogP6.46
Rot. Bonds7

About 2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate

2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate (PubChem CID 70643536) has the molecular formula C29H50O6Si and a molecular weight of 522.80 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate.

Molecular Properties

Compound Name2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate
PubChem CID70643536
Molecular FormulaC29H50O6Si
Molecular Weight522.80 g/mol
Exact Mass522.34
IUPAC Name2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate
SMILESCC(=O)OCC[C@H]1CC(O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@]2(C)C(=O)CCC2[C@@H]1OC(C)=O
InChIInChI=1S/C29H50O6Si/c1-19(30)33-17-14-21-18-22(35-36(8,9)27(3,4)5)12-15-28(21,6)24-13-16-29(7)23(10-11-25(29)32)26(24)34-20(2)31/h21-24,26H,10-18H2,1-9H3/t21-,22?,23?,24?,26-,28-,29-/m0/s1
InChIKeySSBIHCCYRATBBI-IQOWFFPPSA-N
XLogP6.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.80
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate?
The IUPAC name of 2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate (CID 70643536) is 2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate.
What is the SMILES notation for 2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate?
The canonical SMILES for 2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate is CC(=O)OCC[C@H]1CC(O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@]2(C)C(=O)CCC2[C@@H]1OC(C)=O.
What is the InChIKey of 2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate?
The InChIKey is SSBIHCCYRATBBI-IQOWFFPPSA-N. The full InChI is InChI=1S/C29H50O6Si/c1-19(30)33-17-14-21-18-22(35-36(8,9)27(3,4)5)12-15-28(21,6)24-13-16-29(7)23(10-11-25(29)32)26(24)34-20(2)31/h21-24,26H,10-18H2,1-9H3/t21-,22?,23?,24?,26-,28-,29-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate?
2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate has a molecular weight of 522.80 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[(4R,7aS)-4-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethyl acetate is sourced from PubChem (CID 70643536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).