[(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate

C26H36O8 — CID 163030601

IUPAC[(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1[C@@H](C[C@H](OC(=O)/C(C)=C\C)C(C)(C)O)O[C@]2(OC)C(=O)C(C)=C[C@@H](OC(=O)/C(C)=C\C)[C@H]12
InChIInChI=1S/C26H36O8/c1-10-14(3)23(28)32-19-12-16(5)22(27)26(31-9)21(19)17(6)18(34-26)13-20(25(7,8)30)33-24(29)15(4)11-2/h10-12,18-21,30H,6,13H2,1-5,7-9H3/b14-10-,15-11-/t18-,19-,20+,21+,26+/m1/s1
InChIKeyPABQXPPRKQRMTN-ICSFJGEMSA-N
MW476.57 g/mol
LogP3.35
Rot. Bonds8

About [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate

[(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163030601) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID163030601
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name[(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1[C@@H](C[C@H](OC(=O)/C(C)=C\C)C(C)(C)O)O[C@]2(OC)C(=O)C(C)=C[C@@H](OC(=O)/C(C)=C\C)[C@H]12
InChIInChI=1S/C26H36O8/c1-10-14(3)23(28)32-19-12-16(5)22(27)26(31-9)21(19)17(6)18(34-26)13-20(25(7,8)30)33-24(29)15(4)11-2/h10-12,18-21,30H,6,13H2,1-5,7-9H3/b14-10-,15-11-/t18-,19-,20+,21+,26+/m1/s1
InChIKeyPABQXPPRKQRMTN-ICSFJGEMSA-N
XLogP3.35
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate (CID 163030601) is [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate is C=C1[C@@H](C[C@H](OC(=O)/C(C)=C\C)C(C)(C)O)O[C@]2(OC)C(=O)C(C)=C[C@@H](OC(=O)/C(C)=C\C)[C@H]12.
What is the InChIKey of [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is PABQXPPRKQRMTN-ICSFJGEMSA-N. The full InChI is InChI=1S/C26H36O8/c1-10-14(3)23(28)32-19-12-16(5)22(27)26(31-9)21(19)17(6)18(34-26)13-20(25(7,8)30)33-24(29)15(4)11-2/h10-12,18-21,30H,6,13H2,1-5,7-9H3/b14-10-,15-11-/t18-,19-,20+,21+,26+/m1/s1.
What are the key properties of [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
[(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 476.57 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163030601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).