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

C23H32O8 — CID 23843937

IUPAC[(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate
SMILESC=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12
InChIInChI=1S/C23H32O8/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/h12-13,18,20-21H,4,7-11H2,1-3,5-6H3/t13?,18?,20?,21-/m1/s1
InChIKeyAAHSTEUFCXJGIV-DUBKMGCZSA-N
MW436.50 g/mol
LogP2.89
Rot. Bonds9

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

[(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate (PubChem CID 23843937) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is [(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate
PubChem CID23843937
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name[(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate
SMILESC=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12
InChIInChI=1S/C23H32O8/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/h12-13,18,20-21H,4,7-11H2,1-3,5-6H3/t13?,18?,20?,21-/m1/s1
InChIKeyAAHSTEUFCXJGIV-DUBKMGCZSA-N
XLogP2.89
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.89
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 [(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate?
The IUPAC name of [(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate (CID 23843937) is [(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate is C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12.
What is the InChIKey of [(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate?
The InChIKey is AAHSTEUFCXJGIV-DUBKMGCZSA-N. The full InChI is InChI=1S/C23H32O8/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/h12-13,18,20-21H,4,7-11H2,1-3,5-6H3/t13?,18?,20?,21-/m1/s1.
What are the key properties of [(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate?
[(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate has a molecular weight of 436.50 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 23843937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).