[(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate

C20H26O6 — CID 162872768

IUPAC[(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2C(C)=C[C@@H](O)[C@@H]1OC(=O)/C(C)=C/C
InChIInChI=1S/C20H26O6/c1-6-9(2)18(23)26-17-12(21)7-10(3)15-16-14(11(4)19(24)25-16)13(22)8-20(15,17)5/h6-7,12-17,21-22H,4,8H2,1-3,5H3/b9-6+/t12-,13+,14-,15-,16+,17+,20-/m1/s1
InChIKeyIYEXRBSLHNANIW-NJVMFJHRSA-N
MW362.42 g/mol
LogP1.67
Rot. Bonds2

About [(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate

[(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate (PubChem CID 162872768) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate
PubChem CID162872768
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2C(C)=C[C@@H](O)[C@@H]1OC(=O)/C(C)=C/C
InChIInChI=1S/C20H26O6/c1-6-9(2)18(23)26-17-12(21)7-10(3)15-16-14(11(4)19(24)25-16)13(22)8-20(15,17)5/h6-7,12-17,21-22H,4,8H2,1-3,5H3/b9-6+/t12-,13+,14-,15-,16+,17+,20-/m1/s1
InChIKeyIYEXRBSLHNANIW-NJVMFJHRSA-N
XLogP1.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate (CID 162872768) is [(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2C(C)=C[C@@H](O)[C@@H]1OC(=O)/C(C)=C/C.
What is the InChIKey of [(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate?
The InChIKey is IYEXRBSLHNANIW-NJVMFJHRSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-9(2)18(23)26-17-12(21)7-10(3)15-16-14(11(4)19(24)25-16)13(22)8-20(15,17)5/h6-7,12-17,21-22H,4,8H2,1-3,5H3/b9-6+/t12-,13+,14-,15-,16+,17+,20-/m1/s1.
What are the key properties of [(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate?
[(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162872768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).