methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate

C18H26O6 — CID 162967585

IUPACmethyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate
SMILESCCCCCCCC1=CC2=CC(=O)O[C@H]2[C@](C)(O)[C@]1(O)C(=O)OC
InChIInChI=1S/C18H26O6/c1-4-5-6-7-8-9-13-10-12-11-14(19)24-15(12)17(2,21)18(13,22)16(20)23-3/h10-11,15,21-22H,4-9H2,1-3H3/t15-,17+,18-/m1/s1
InChIKeyISIUIMTUNVCMGZ-BPQIPLTHSA-N
MW338.40 g/mol
LogP1.79
Rot. Bonds7

About methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate

methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate (PubChem CID 162967585) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate
PubChem CID162967585
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namemethyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate
SMILESCCCCCCCC1=CC2=CC(=O)O[C@H]2[C@](C)(O)[C@]1(O)C(=O)OC
InChIInChI=1S/C18H26O6/c1-4-5-6-7-8-9-13-10-12-11-14(19)24-15(12)17(2,21)18(13,22)16(20)23-3/h10-11,15,21-22H,4-9H2,1-3H3/t15-,17+,18-/m1/s1
InChIKeyISIUIMTUNVCMGZ-BPQIPLTHSA-N
XLogP1.79
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate?
The IUPAC name of methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate (CID 162967585) is methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate.
What is the SMILES notation for methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate?
The canonical SMILES for methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate is CCCCCCCC1=CC2=CC(=O)O[C@H]2[C@](C)(O)[C@]1(O)C(=O)OC.
What is the InChIKey of methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate?
The InChIKey is ISIUIMTUNVCMGZ-BPQIPLTHSA-N. The full InChI is InChI=1S/C18H26O6/c1-4-5-6-7-8-9-13-10-12-11-14(19)24-15(12)17(2,21)18(13,22)16(20)23-3/h10-11,15,21-22H,4-9H2,1-3H3/t15-,17+,18-/m1/s1.
What are the key properties of methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate?
methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7S,7aR)-5-heptyl-6,7-dihydroxy-7-methyl-2-oxo-7aH-1-benzofuran-6-carboxylate is sourced from PubChem (CID 162967585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).