(2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one

C31H44O9 — CID 57404516

IUPAC(2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one
SMILESCO[C@@]1(C(C=C(C)C)OC(C=C(C)C)[C@]2(O)O[C@H]3CC(C)=CC(=O)[C@H]3[C@@]2(C)O)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O
InChIInChI=1S/C31H44O9/c1-16(2)10-24(30(36)28(7,34)26-20(32)12-18(5)14-22(26)39-30)38-25(11-17(3)4)31(37-9)29(8,35)27-21(33)13-19(6)15-23(27)40-31/h10-13,22-27,34-36H,14-15H2,1-9H3/t22-,23-,24?,25?,26+,27+,28+,29+,30-,31-/m0/s1
InChIKeyXHFPRMUDWVCZOI-JEFFGEOPSA-N
MW560.68 g/mol
LogP3.07
Rot. Bonds7

About (2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one

(2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one (PubChem CID 57404516) has the molecular formula C31H44O9 and a molecular weight of 560.68 g/mol. Its IUPAC name is (2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one.

Molecular Properties

Compound Name(2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one
PubChem CID57404516
Molecular FormulaC31H44O9
Molecular Weight560.68 g/mol
Exact Mass560.30
IUPAC Name(2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one
SMILESCO[C@@]1(C(C=C(C)C)OC(C=C(C)C)[C@]2(O)O[C@H]3CC(C)=CC(=O)[C@H]3[C@@]2(C)O)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O
InChIInChI=1S/C31H44O9/c1-16(2)10-24(30(36)28(7,34)26-20(32)12-18(5)14-22(26)39-30)38-25(11-17(3)4)31(37-9)29(8,35)27-21(33)13-19(6)15-23(27)40-31/h10-13,22-27,34-36H,14-15H2,1-9H3/t22-,23-,24?,25?,26+,27+,28+,29+,30-,31-/m0/s1
InChIKeyXHFPRMUDWVCZOI-JEFFGEOPSA-N
XLogP3.07
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one?
The IUPAC name of (2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one (CID 57404516) is (2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one.
What is the SMILES notation for (2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one?
The canonical SMILES for (2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one is CO[C@@]1(C(C=C(C)C)OC(C=C(C)C)[C@]2(O)O[C@H]3CC(C)=CC(=O)[C@H]3[C@@]2(C)O)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O.
What is the InChIKey of (2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one?
The InChIKey is XHFPRMUDWVCZOI-JEFFGEOPSA-N. The full InChI is InChI=1S/C31H44O9/c1-16(2)10-24(30(36)28(7,34)26-20(32)12-18(5)14-22(26)39-30)38-25(11-17(3)4)31(37-9)29(8,35)27-21(33)13-19(6)15-23(27)40-31/h10-13,22-27,34-36H,14-15H2,1-9H3/t22-,23-,24?,25?,26+,27+,28+,29+,30-,31-/m0/s1.
What are the key properties of (2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one?
(2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one has a molecular weight of 560.68 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,7aS)-2-[1-[1-[(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-3aH-1-benzofuran-2-yl]-3-methylbut-2-enoxy]-3-methylbut-2-enyl]-2,3-dihydroxy-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one is sourced from PubChem (CID 57404516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).