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

C30H54O6Si — CID 15236853

IUPAC[(1S,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-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](O[Si](C)(C)C(C)(C)C)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C30H54O6Si/c1-10-30(6,7)28(33)35-25-18-23(36-37(8,9)29(3,4)5)15-20-12-11-19(2)24(27(20)25)14-13-22-16-21(31)17-26(32)34-22/h19-25,27,31H,10-18H2,1-9H3/t19-,20-,21+,22+,23+,24-,25-,27-/m0/s1
InChIKeyWZDUZAJQOHYYCY-JOQQIVMRSA-N
MW538.84 g/mol
LogP6.64
Rot. Bonds8

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

[(1S,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-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 15236853) has the molecular formula C30H54O6Si and a molecular weight of 538.84 g/mol. Its IUPAC name is [(1S,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-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,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID15236853
Molecular FormulaC30H54O6Si
Molecular Weight538.84 g/mol
Exact Mass538.37
IUPAC Name[(1S,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-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](O[Si](C)(C)C(C)(C)C)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C30H54O6Si/c1-10-30(6,7)28(33)35-25-18-23(36-37(8,9)29(3,4)5)15-20-12-11-19(2)24(27(20)25)14-13-22-16-21(31)17-26(32)34-22/h19-25,27,31H,10-18H2,1-9H3/t19-,20-,21+,22+,23+,24-,25-,27-/m0/s1
InChIKeyWZDUZAJQOHYYCY-JOQQIVMRSA-N
XLogP6.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.84
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-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,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-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,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 15236853) is [(1S,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-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,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-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,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-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](O[Si](C)(C)C(C)(C)C)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-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 WZDUZAJQOHYYCY-JOQQIVMRSA-N. The full InChI is InChI=1S/C30H54O6Si/c1-10-30(6,7)28(33)35-25-18-23(36-37(8,9)29(3,4)5)15-20-12-11-19(2)24(27(20)25)14-13-22-16-21(31)17-26(32)34-22/h19-25,27,31H,10-18H2,1-9H3/t19-,20-,21+,22+,23+,24-,25-,27-/m0/s1.
What are the key properties of [(1S,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-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 538.84 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-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 15236853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).