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

C19H28O5 — CID 50917934

IUPAC[(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@@H](OC(=O)C(C)C)[C@H]12
InChIInChI=1S/C19H28O5/c1-10(2)18(21)24-17-15(11(3)7-6-8-20)12(4)9-14-16(17)13(5)19(22)23-14/h10-11,14,16-17,20H,5-9H2,1-4H3/t11-,14+,16+,17+/m0/s1
InChIKeyRIFCMNAQMNUNKD-ASTDHERZSA-N
MW336.43 g/mol
LogP2.78
Rot. Bonds6

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

[(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate (PubChem CID 50917934) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate
PubChem CID50917934
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@@H](OC(=O)C(C)C)[C@H]12
InChIInChI=1S/C19H28O5/c1-10(2)18(21)24-17-15(11(3)7-6-8-20)12(4)9-14-16(17)13(5)19(22)23-14/h10-11,14,16-17,20H,5-9H2,1-4H3/t11-,14+,16+,17+/m0/s1
InChIKeyRIFCMNAQMNUNKD-ASTDHERZSA-N
XLogP2.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate?
The IUPAC name of [(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate (CID 50917934) is [(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@@H](OC(=O)C(C)C)[C@H]12.
What is the InChIKey of [(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate?
The InChIKey is RIFCMNAQMNUNKD-ASTDHERZSA-N. The full InChI is InChI=1S/C19H28O5/c1-10(2)18(21)24-17-15(11(3)7-6-8-20)12(4)9-14-16(17)13(5)19(22)23-14/h10-11,14,16-17,20H,5-9H2,1-4H3/t11-,14+,16+,17+/m0/s1.
What are the key properties of [(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate?
[(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate has a molecular weight of 336.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate is sourced from PubChem (CID 50917934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).