methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C25H44O4Si — CID 100943968

IUPACmethyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC(C)=O
InChIInChI=1S/C25H44O4Si/c1-17(26)12-13-19-18(2)20(29-30(9,10)23(3,4)5)16-21-24(19,6)14-11-15-25(21,7)22(27)28-8/h19-21H,2,11-16H2,1,3-10H3/t19-,20+,21?,24+,25-/m0/s1
InChIKeyWUKKZESAKFWVEE-NNLUQWILSA-N
MW436.71 g/mol
LogP6.31
Rot. Bonds6

About methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 100943968) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID100943968
Molecular FormulaC25H44O4Si
Molecular Weight436.71 g/mol
Exact Mass436.30
IUPAC Namemethyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC(C)=O
InChIInChI=1S/C25H44O4Si/c1-17(26)12-13-19-18(2)20(29-30(9,10)23(3,4)5)16-21-24(19,6)14-11-15-25(21,7)22(27)28-8/h19-21H,2,11-16H2,1,3-10H3/t19-,20+,21?,24+,25-/m0/s1
InChIKeyWUKKZESAKFWVEE-NNLUQWILSA-N
XLogP6.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 100943968) is methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC(C)=O.
What is the InChIKey of methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is WUKKZESAKFWVEE-NNLUQWILSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-17(26)12-13-19-18(2)20(29-30(9,10)23(3,4)5)16-21-24(19,6)14-11-15-25(21,7)22(27)28-8/h19-21H,2,11-16H2,1,3-10H3/t19-,20+,21?,24+,25-/m0/s1.
What are the key properties of methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 436.71 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 100943968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).