[(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate

C32H64O4Si2 — CID 59045693

IUPAC[(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H64O4Si2/c1-23(25-19-20-26-27(34-24(2)33)17-16-22-32(25,26)11)18-21-28(35-37(12,13)29(3,4)5)31(9,10)36-38(14,15)30(6,7)8/h23,25-28H,16-22H2,1-15H3/t23-,25-,26?,27+,28?,32-/m1/s1
InChIKeyBWNOEKYYOWAIFQ-OPYAIMEGSA-N
MW569.03 g/mol
LogP9.74
Rot. Bonds10

About [(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate

[(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate (PubChem CID 59045693) has the molecular formula C32H64O4Si2 and a molecular weight of 569.03 g/mol. Its IUPAC name is [(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
PubChem CID59045693
Molecular FormulaC32H64O4Si2
Molecular Weight569.03 g/mol
Exact Mass568.43
IUPAC Name[(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H64O4Si2/c1-23(25-19-20-26-27(34-24(2)33)17-16-22-32(25,26)11)18-21-28(35-37(12,13)29(3,4)5)31(9,10)36-38(14,15)30(6,7)8/h23,25-28H,16-22H2,1-15H3/t23-,25-,26?,27+,28?,32-/m1/s1
InChIKeyBWNOEKYYOWAIFQ-OPYAIMEGSA-N
XLogP9.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.03
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The IUPAC name of [(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate (CID 59045693) is [(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate.
What is the SMILES notation for [(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The canonical SMILES for [(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate is CC(=O)O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The InChIKey is BWNOEKYYOWAIFQ-OPYAIMEGSA-N. The full InChI is InChI=1S/C32H64O4Si2/c1-23(25-19-20-26-27(34-24(2)33)17-16-22-32(25,26)11)18-21-28(35-37(12,13)29(3,4)5)31(9,10)36-38(14,15)30(6,7)8/h23,25-28H,16-22H2,1-15H3/t23-,25-,26?,27+,28?,32-/m1/s1.
What are the key properties of [(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
[(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate has a molecular weight of 569.03 g/mol, XLogP of 9.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate is sourced from PubChem (CID 59045693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).