methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate

C30H58O6Si3 — CID 10864932

IUPACmethyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O6Si3/c1-27(2,3)37(11,12)34-23-19-17-21-22(31)18-20-24(35-38(13,14)28(4,5)6)30(21,26(32)33-10)25(23)36-39(15,16)29(7,8)9/h17,23-25H,18-20H2,1-16H3/t23-,24+,25-,30-/m1/s1
InChIKeyMTSCLTFMVWANCN-FJRSXGRASA-N
MW599.05 g/mol
LogP8.01
Rot. Bonds7

About methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate

methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate (PubChem CID 10864932) has the molecular formula C30H58O6Si3 and a molecular weight of 599.05 g/mol. Its IUPAC name is methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
PubChem CID10864932
Molecular FormulaC30H58O6Si3
Molecular Weight599.05 g/mol
Exact Mass598.35
IUPAC Namemethyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O6Si3/c1-27(2,3)37(11,12)34-23-19-17-21-22(31)18-20-24(35-38(13,14)28(4,5)6)30(21,26(32)33-10)25(23)36-39(15,16)29(7,8)9/h17,23-25H,18-20H2,1-16H3/t23-,24+,25-,30-/m1/s1
InChIKeyMTSCLTFMVWANCN-FJRSXGRASA-N
XLogP8.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.05
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate with MolForge

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Related Compounds

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-4-oxo-2,3,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 14726113
methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate
CID 11143091
ethyl (4aR,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
CID 72375139
methyl (2S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate
CID 99772594
methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate
CID 99772595
Methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate
CID 101337411
Methyl (6S,8AR)-6-{[tert-butyl(dimethyl)silyl]oxy}-5,5,8A-trimethyl-1-oxo-1,2,3,5,6,7,8,8A-octahydro-2-naphthalenecarboxylate
CID 117070790

Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate?
The IUPAC name of methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate (CID 10864932) is methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate is COC(=O)[C@@]12C(=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate?
The InChIKey is MTSCLTFMVWANCN-FJRSXGRASA-N. The full InChI is InChI=1S/C30H58O6Si3/c1-27(2,3)37(11,12)34-23-19-17-21-22(31)18-20-24(35-38(13,14)28(4,5)6)30(21,26(32)33-10)25(23)36-39(15,16)29(7,8)9/h17,23-25H,18-20H2,1-16H3/t23-,24+,25-,30-/m1/s1.
What are the key properties of methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate?
methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate has a molecular weight of 599.05 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 10864932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).