methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate

C18H28O7Si — CID 10872700

IUPACmethyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1CC=C(O[Si](C)(C)C)C2
InChIInChI=1S/C18H28O7Si/c1-21-13-11-17(16(20)22-2)10-12(25-26(5,6)7)8-9-14(17)18(23-3,24-4)15(13)19/h8,11,14H,9-10H2,1-7H3/t14-,17+/m1/s1
InChIKeyHVXCFIFMVMXUTC-PBHICJAKSA-N
MW384.50 g/mol
LogP2.39
Rot. Bonds6

About methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate

methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate (PubChem CID 10872700) has the molecular formula C18H28O7Si and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate
PubChem CID10872700
Molecular FormulaC18H28O7Si
Molecular Weight384.50 g/mol
Exact Mass384.16
IUPAC Namemethyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1CC=C(O[Si](C)(C)C)C2
InChIInChI=1S/C18H28O7Si/c1-21-13-11-17(16(20)22-2)10-12(25-26(5,6)7)8-9-14(17)18(23-3,24-4)15(13)19/h8,11,14H,9-10H2,1-7H3/t14-,17+/m1/s1
InChIKeyHVXCFIFMVMXUTC-PBHICJAKSA-N
XLogP2.39
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl (4aS,8aR)-6,8,8-trimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 11197654
methyl (4aS,8aR)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348306
methyl (4S,4aS,8aR)-6,8,8-trimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101941042
(4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one
CID 11221039
methyl (4aR,8aS)-6,8,8-trimethoxy-2,3-dimethyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348307
methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348314
methyl (4aR,8aS)-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348315
methyl (4aR,8aS)-6,8,8-trimethoxy-2-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101862556
methyl (4aS,8aR)-8,8-dimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101936255
(4aS,8aR)-1,1-dimethoxy-4a-methyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one
CID 101936256

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate (CID 10872700) is methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1CC=C(O[Si](C)(C)C)C2.
What is the InChIKey of methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The InChIKey is HVXCFIFMVMXUTC-PBHICJAKSA-N. The full InChI is InChI=1S/C18H28O7Si/c1-21-13-11-17(16(20)22-2)10-12(25-26(5,6)7)8-9-14(17)18(23-3,24-4)15(13)19/h8,11,14H,9-10H2,1-7H3/t14-,17+/m1/s1.
What are the key properties of methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aR)-6,8,8-trimethoxy-7-oxo-3-trimethylsilyloxy-4,8a-dihydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 10872700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).