[(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate

C40H42O7 — CID 11050482

IUPAC[(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate
SMILESCC#CCC(C)[C@@H](/C=C/C1[C@H]2c3cccc(CCCC(=O)OC)c3O[C@H]2C[C@H]1OC(=O)c1ccc(C)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C40H42O7/c1-5-6-12-27(3)33(46-39(42)29-13-8-7-9-14-29)24-23-31-34(47-40(43)30-21-19-26(2)20-22-30)25-35-37(31)32-17-10-15-28(38(32)45-35)16-11-18-36(41)44-4/h7-10,13-15,17,19-24,27,31,33-35,37H,11-12,16,18,25H2,1-4H3/b24-23+/t27?,31?,33-,34-,35+,37+/m1/s1
InChIKeyANBWEQBRMQXSHC-RCBJFHEUSA-N
MW634.77 g/mol
LogP7.41
Rot. Bonds12

About [(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate

[(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate (PubChem CID 11050482) has the molecular formula C40H42O7 and a molecular weight of 634.77 g/mol. Its IUPAC name is [(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate
PubChem CID11050482
Molecular FormulaC40H42O7
Molecular Weight634.77 g/mol
Exact Mass634.29
IUPAC Name[(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate
SMILESCC#CCC(C)[C@@H](/C=C/C1[C@H]2c3cccc(CCCC(=O)OC)c3O[C@H]2C[C@H]1OC(=O)c1ccc(C)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C40H42O7/c1-5-6-12-27(3)33(46-39(42)29-13-8-7-9-14-29)24-23-31-34(47-40(43)30-21-19-26(2)20-22-30)25-35-37(31)32-17-10-15-28(38(32)45-35)16-11-18-36(41)44-4/h7-10,13-15,17,19-24,27,31,33-35,37H,11-12,16,18,25H2,1-4H3/b24-23+/t27?,31?,33-,34-,35+,37+/m1/s1
InChIKeyANBWEQBRMQXSHC-RCBJFHEUSA-N
XLogP7.41
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate (CID 11050482) is [(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate is CC#CCC(C)[C@@H](/C=C/C1[C@H]2c3cccc(CCCC(=O)OC)c3O[C@H]2C[C@H]1OC(=O)c1ccc(C)cc1)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate?
The InChIKey is ANBWEQBRMQXSHC-RCBJFHEUSA-N. The full InChI is InChI=1S/C40H42O7/c1-5-6-12-27(3)33(46-39(42)29-13-8-7-9-14-29)24-23-31-34(47-40(43)30-21-19-26(2)20-22-30)25-35-37(31)32-17-10-15-28(38(32)45-35)16-11-18-36(41)44-4/h7-10,13-15,17,19-24,27,31,33-35,37H,11-12,16,18,25H2,1-4H3/b24-23+/t27?,31?,33-,34-,35+,37+/m1/s1.
What are the key properties of [(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate?
[(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate has a molecular weight of 634.77 g/mol, XLogP of 7.41, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,8bS)-1-[(E,3S)-3-benzoyloxy-4-methyloct-1-en-6-ynyl]-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 4-methylbenzoate is sourced from PubChem (CID 11050482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).