trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate

C14H20O7 — CID 102529609

IUPACtrimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate
SMILESCOC(=O)[C@H]1OC(C(=O)OC)(C(=O)OC)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C14H20O7/c1-18-11(15)10-8-6-4-5-7-9(8)14(21-10,12(16)19-2)13(17)20-3/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyMICDHGRFYDRKLP-UTLUCORTSA-N
MW300.31 g/mol
LogP0.45
Rot. Bonds3

About trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate

trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate (PubChem CID 102529609) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate
PubChem CID102529609
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Nametrimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate
SMILESCOC(=O)[C@H]1OC(C(=O)OC)(C(=O)OC)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C14H20O7/c1-18-11(15)10-8-6-4-5-7-9(8)14(21-10,12(16)19-2)13(17)20-3/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyMICDHGRFYDRKLP-UTLUCORTSA-N
XLogP0.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate
CID 154718117
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
dimethyl 2-[(2R,3R,7R)-2,3-dimethyl-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
CID 10661939
Ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
CID 11401878
methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153192
methyl (3aR,6R,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153216
methyl 6-methyl-2-oxo-4-(1,2,3-triacetyloxypropyl)-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 91250476
Methyl 2-acetyloxy-2-(1,2-diacetyloxyethyl)-8-methyl-4-oxo-5,9-dioxatricyclo[4.3.1.03,10]decane-8-carboxylate
CID 91305139
methyl 2-[(1R,7R)-7-formyl-3-methylspiro[5,8,13-trioxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 117981155
[(5S,6R,7S)-3,7-diacetyloxy-6-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate
CID 134515309
tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
CID 156750169

Frequently Asked Questions

What is the IUPAC name of trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate?
The IUPAC name of trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate (CID 102529609) is trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate is COC(=O)[C@H]1OC(C(=O)OC)(C(=O)OC)[C@H]2CCCC[C@@H]12.
What is the InChIKey of trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate?
The InChIKey is MICDHGRFYDRKLP-UTLUCORTSA-N. The full InChI is InChI=1S/C14H20O7/c1-18-11(15)10-8-6-4-5-7-9(8)14(21-10,12(16)19-2)13(17)20-3/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m1/s1.
What are the key properties of trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate?
trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate has a molecular weight of 300.31 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate is sourced from PubChem (CID 102529609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).