[(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate

C23H30O8 — CID 162890374

IUPAC[(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2C1
InChIInChI=1S/C23H30O8/c1-12(2)22(26)29-11-17-10-18-20(14(4)23(27)31-18)21(30-16(6)25)19(17)13(3)8-7-9-28-15(5)24/h13,18,20-21H,1,4,7-11H2,2-3,5-6H3/t13-,18+,20-,21+/m0/s1
InChIKeyVPJMROMQABPDGC-NHOOAETJSA-N
MW434.49 g/mol
LogP2.81
Rot. Bonds9

About [(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate

[(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate (PubChem CID 162890374) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is [(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate
PubChem CID162890374
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name[(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2C1
InChIInChI=1S/C23H30O8/c1-12(2)22(26)29-11-17-10-18-20(14(4)23(27)31-18)21(30-16(6)25)19(17)13(3)8-7-9-28-15(5)24/h13,18,20-21H,1,4,7-11H2,2-3,5-6H3/t13-,18+,20-,21+/m0/s1
InChIKeyVPJMROMQABPDGC-NHOOAETJSA-N
XLogP2.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate (CID 162890374) is [(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2C1.
What is the InChIKey of [(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate?
The InChIKey is VPJMROMQABPDGC-NHOOAETJSA-N. The full InChI is InChI=1S/C23H30O8/c1-12(2)22(26)29-11-17-10-18-20(14(4)23(27)31-18)21(30-16(6)25)19(17)13(3)8-7-9-28-15(5)24/h13,18,20-21H,1,4,7-11H2,2-3,5-6H3/t13-,18+,20-,21+/m0/s1.
What are the key properties of [(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate?
[(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate has a molecular weight of 434.49 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 162890374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).