[(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C32H56O6Si — CID 70044506

IUPAC[(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C(C)=O)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H56O6Si/c1-11-32(7,8)30(35)37-27-17-23(21(3)33)16-22-13-12-20(2)26(29(22)27)15-14-24-18-25(19-28(34)36-24)38-39(9,10)31(4,5)6/h20,22-27,29H,11-19H2,1-10H3/t20-,22-,23-,24+,25+,26-,27-,29-/m0/s1
InChIKeyJUIAXYNUKSAJRB-MEILDDLNSA-N
MW564.88 g/mol
LogP7.49
Rot. Bonds9

About [(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 70044506) has the molecular formula C32H56O6Si and a molecular weight of 564.88 g/mol. Its IUPAC name is [(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID70044506
Molecular FormulaC32H56O6Si
Molecular Weight564.88 g/mol
Exact Mass564.38
IUPAC Name[(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C(C)=O)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H56O6Si/c1-11-32(7,8)30(35)37-27-17-23(21(3)33)16-22-13-12-20(2)26(29(22)27)15-14-24-18-25(19-28(34)36-24)38-39(9,10)31(4,5)6/h20,22-27,29H,11-19H2,1-10H3/t20-,22-,23-,24+,25+,26-,27-,29-/m0/s1
InChIKeyJUIAXYNUKSAJRB-MEILDDLNSA-N
XLogP7.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.88
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 70044506) is [(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C(C)=O)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is JUIAXYNUKSAJRB-MEILDDLNSA-N. The full InChI is InChI=1S/C32H56O6Si/c1-11-32(7,8)30(35)37-27-17-23(21(3)33)16-22-13-12-20(2)26(29(22)27)15-14-24-18-25(19-28(34)36-24)38-39(9,10)31(4,5)6/h20,22-27,29H,11-19H2,1-10H3/t20-,22-,23-,24+,25+,26-,27-,29-/m0/s1.
What are the key properties of [(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 564.88 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4aS,7S,8S,8aS)-3-acetyl-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 70044506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).