methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate

C20H34O6Si — CID 101337411

IUPACmethyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1C=C2C(=O)CCCC2C(OC)C1(OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O6Si/c1-19(2,3)27(7,8)26-20(25-6)15(18(22)24-5)12-14-13(17(20)23-4)10-9-11-16(14)21/h12-13,15,17H,9-11H2,1-8H3
InChIKeyDXLRURLZJJQZKY-UHFFFAOYSA-N
MW398.57 g/mol
LogP3.46
Rot. Bonds5

About methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate

methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate (PubChem CID 101337411) has the molecular formula C20H34O6Si and a molecular weight of 398.57 g/mol. Its IUPAC name is methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate
PubChem CID101337411
Molecular FormulaC20H34O6Si
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1C=C2C(=O)CCCC2C(OC)C1(OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O6Si/c1-19(2,3)27(7,8)26-20(25-6)15(18(22)24-5)12-14-13(17(20)23-4)10-9-11-16(14)21/h12-13,15,17H,9-11H2,1-8H3
InChIKeyDXLRURLZJJQZKY-UHFFFAOYSA-N
XLogP3.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,5S,6R)-6-[(1S,3S,5E,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methoxy-3,5-dimethyldeca-5,9-dienyl]-5-methoxy-3-methyloxan-2-one
CID 15694409
(3R,5S,6R)-6-[(1R,3S,5E,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methoxy-3,5-dimethyldeca-5,9-dienyl]-5-methoxy-3-methyloxan-2-one
CID 102532910
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one
CID 10915231
[(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
(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one
CID 59015196
[(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
CID 59350732
[8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate
CID 68624015
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
(3R,4S,5S,7R,9E,11R,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 23253340

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate (CID 101337411) is methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate is COC(=O)C1C=C2C(=O)CCCC2C(OC)C1(OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate?
The InChIKey is DXLRURLZJJQZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6Si/c1-19(2,3)27(7,8)26-20(25-6)15(18(22)24-5)12-14-13(17(20)23-4)10-9-11-16(14)21/h12-13,15,17H,9-11H2,1-8H3.
What are the key properties of methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate?
methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate has a molecular weight of 398.57 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethoxy-8-oxo-2,4,4a,5,6,7-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 101337411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).