methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate

C25H46O5Si2 — CID 102224772

IUPACmethyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate
SMILESCOC(=O)/C=C1\[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H](O[Si](C)(C)C)[C@@H](C)CC[C@@H]2[C@@]1(C)C=O
InChIInChI=1S/C25H46O5Si2/c1-17-12-13-19-18(23(17)30-31(7,8)9)14-21(29-32(10,11)24(2,3)4)20(15-22(27)28-6)25(19,5)16-26/h15-19,21,23H,12-14H2,1-11H3/b20-15+/t17-,18+,19-,21-,23+,25+/m0/s1
InChIKeyJHOLWYLZGJFONF-GCMROZBESA-N
MW482.81 g/mol
LogP5.97
Rot. Bonds6

About methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate

methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate (PubChem CID 102224772) has the molecular formula C25H46O5Si2 and a molecular weight of 482.81 g/mol. Its IUPAC name is methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate
PubChem CID102224772
Molecular FormulaC25H46O5Si2
Molecular Weight482.81 g/mol
Exact Mass482.29
IUPAC Namemethyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate
SMILESCOC(=O)/C=C1\[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H](O[Si](C)(C)C)[C@@H](C)CC[C@@H]2[C@@]1(C)C=O
InChIInChI=1S/C25H46O5Si2/c1-17-12-13-19-18(23(17)30-31(7,8)9)14-21(29-32(10,11)24(2,3)4)20(15-22(27)28-6)25(19,5)16-26/h15-19,21,23H,12-14H2,1-11H3/b20-15+/t17-,18+,19-,21-,23+,25+/m0/s1
InChIKeyJHOLWYLZGJFONF-GCMROZBESA-N
XLogP5.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.81
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate (CID 102224772) is methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate is COC(=O)/C=C1\[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H](O[Si](C)(C)C)[C@@H](C)CC[C@@H]2[C@@]1(C)C=O.
What is the InChIKey of methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate?
The InChIKey is JHOLWYLZGJFONF-GCMROZBESA-N. The full InChI is InChI=1S/C25H46O5Si2/c1-17-12-13-19-18(23(17)30-31(7,8)9)14-21(29-32(10,11)24(2,3)4)20(15-22(27)28-6)25(19,5)16-26/h15-19,21,23H,12-14H2,1-11H3/b20-15+/t17-,18+,19-,21-,23+,25+/m0/s1.
What are the key properties of methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate?
methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate has a molecular weight of 482.81 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(1R,3S,4aR,5R,6S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-formyl-1,6-dimethyl-5-trimethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]acetate is sourced from PubChem (CID 102224772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).