methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate

C20H32O8 — CID 10862275

IUPACmethyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate
SMILESCOCOC[C@]12CCC(C)=C[C@H]1OC(=O)[C@]2(C)[C@@H](CCC(=O)OC)OCOC
InChIInChI=1S/C20H32O8/c1-14-8-9-20(11-26-12-23-3)16(10-14)28-18(22)19(20,2)15(27-13-24-4)6-7-17(21)25-5/h10,15-16H,6-9,11-13H2,1-5H3/t15-,16-,19+,20-/m1/s1
InChIKeyGYEBLVLFNPIXPN-YAJHFMINSA-N
MW400.47 g/mol
LogP2.21
Rot. Bonds11

About methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate

methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate (PubChem CID 10862275) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate
PubChem CID10862275
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Namemethyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate
SMILESCOCOC[C@]12CCC(C)=C[C@H]1OC(=O)[C@]2(C)[C@@H](CCC(=O)OC)OCOC
InChIInChI=1S/C20H32O8/c1-14-8-9-20(11-26-12-23-3)16(10-14)28-18(22)19(20,2)15(27-13-24-4)6-7-17(21)25-5/h10,15-16H,6-9,11-13H2,1-5H3/t15-,16-,19+,20-/m1/s1
InChIKeyGYEBLVLFNPIXPN-YAJHFMINSA-N
XLogP2.21
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate with MolForge

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Related Compounds

(3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134992316
Neocucurbin C
CID 170990713
diethyl 2-[(3R,5S,6S,7R,8R)-7,8-bis(methoxymethoxy)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propanedioate
CID 21770477
Ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139363272
2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 170720111
propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 170720112
cyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 170720119
dimethyl (2S)-2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioate
CID 170720120
2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 170720125
methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 170720126
ethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 170720133
Methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate
CID 5255032

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate?
The IUPAC name of methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate (CID 10862275) is methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate.
What is the SMILES notation for methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate?
The canonical SMILES for methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate is COCOC[C@]12CCC(C)=C[C@H]1OC(=O)[C@]2(C)[C@@H](CCC(=O)OC)OCOC.
What is the InChIKey of methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate?
The InChIKey is GYEBLVLFNPIXPN-YAJHFMINSA-N. The full InChI is InChI=1S/C20H32O8/c1-14-8-9-20(11-26-12-23-3)16(10-14)28-18(22)19(20,2)15(27-13-24-4)6-7-17(21)25-5/h10,15-16H,6-9,11-13H2,1-5H3/t15-,16-,19+,20-/m1/s1.
What are the key properties of methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate?
methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate has a molecular weight of 400.47 g/mol, XLogP of 2.21, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3S,3aR,7aR)-3a-(methoxymethoxymethyl)-3,6-dimethyl-2-oxo-5,7a-dihydro-4H-1-benzofuran-3-yl]-4-(methoxymethoxy)butanoate is sourced from PubChem (CID 10862275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).