methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate

C18H28O8 — CID 10090659

IUPACmethyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate
SMILESCOCCOCO[C@@H]1CCC[C@@H]2CC(=O)C[C@@H]3C(O)(C(=O)OC)OC[C@]231
InChIInChI=1S/C18H28O8/c1-22-6-7-24-11-25-15-5-3-4-12-8-13(19)9-14-17(12,15)10-26-18(14,21)16(20)23-2/h12,14-15,21H,3-11H2,1-2H3/t12-,14+,15-,17+,18?/m1/s1
InChIKeyHJHRBYPWOGBDSR-ZAKBQIJNSA-N
MW372.41 g/mol
LogP0.65
Rot. Bonds7

About methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate

methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate (PubChem CID 10090659) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate
PubChem CID10090659
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Namemethyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate
SMILESCOCCOCO[C@@H]1CCC[C@@H]2CC(=O)C[C@@H]3C(O)(C(=O)OC)OC[C@]231
InChIInChI=1S/C18H28O8/c1-22-6-7-24-11-25-15-5-3-4-12-8-13(19)9-14-17(12,15)10-26-18(14,21)16(20)23-2/h12,14-15,21H,3-11H2,1-2H3/t12-,14+,15-,17+,18?/m1/s1
InChIKeyHJHRBYPWOGBDSR-ZAKBQIJNSA-N
XLogP0.65
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate with MolForge

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Related Compounds

[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methanol
CID 10318823
2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde
CID 10047327
methyl 2-cyclopentyloxirane-2-carboxylate
CID 91618657
(4S,5R)-4-(2-methoxyethoxymethoxy)-5-(trifluoromethyl)oxolan-2-one
CID 102355572
3-[3-(2-methoxyethoxy)propoxy]spiro[3.4]octan-1-amine
CID 103408106
2-(2-methoxyethoxymethoxy)cyclopentan-1-ol
CID 71435255
dimethyl (3S,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
CID 10895000
methyl 3-cyclobutyloxetane-3-carboxylate
CID 116873575
3-[2-(2-methoxyethoxy)ethoxy]cyclopentan-1-one
CID 104563937
methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 95565473
methyl (1S,5R,7R,9Z)-9-ethylidene-7-(2-methoxyethoxymethoxy)-3,6,6-trimethylbicyclo[3.3.1]non-3-ene-1-carboxylate
CID 11696040
methyl (2S,6S)-2-(hydroxymethyl)-6-[2-(methoxymethoxy)ethyl]piperidine-1-carboxylate
CID 10422764

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate?
The IUPAC name of methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate (CID 10090659) is methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate?
The canonical SMILES for methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate is COCCOCO[C@@H]1CCC[C@@H]2CC(=O)C[C@@H]3C(O)(C(=O)OC)OC[C@]231.
What is the InChIKey of methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate?
The InChIKey is HJHRBYPWOGBDSR-ZAKBQIJNSA-N. The full InChI is InChI=1S/C18H28O8/c1-22-6-7-24-11-25-15-5-3-4-12-8-13(19)9-14-17(12,15)10-26-18(14,21)16(20)23-2/h12,14-15,21H,3-11H2,1-2H3/t12-,14+,15-,17+,18?/m1/s1.
What are the key properties of methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate?
methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate has a molecular weight of 372.41 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate is sourced from PubChem (CID 10090659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).