(2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one

C21H30O4 — CID 139589793

IUPAC(2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one
SMILESCC(C)=CCC/C(C)=C/[C@H]1C[C@@]2(C)OC3=C(C[C@H]2O1)C(=O)CC[C@@H]3O
InChIInChI=1S/C21H30O4/c1-13(2)6-5-7-14(3)10-15-12-21(4)19(24-15)11-16-17(22)8-9-18(23)20(16)25-21/h6,10,15,18-19,23H,5,7-9,11-12H2,1-4H3/b14-10+/t15-,18-,19+,21+/m0/s1
InChIKeyQCNXEAUXCVROLM-XVSBMABSSA-N
MW346.47 g/mol
LogP3.99
Rot. Bonds4

About (2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one

(2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one (PubChem CID 139589793) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one.

Molecular Properties

Compound Name(2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one
PubChem CID139589793
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one
SMILESCC(C)=CCC/C(C)=C/[C@H]1C[C@@]2(C)OC3=C(C[C@H]2O1)C(=O)CC[C@@H]3O
InChIInChI=1S/C21H30O4/c1-13(2)6-5-7-14(3)10-15-12-21(4)19(24-15)11-16-17(22)8-9-18(23)20(16)25-21/h6,10,15,18-19,23H,5,7-9,11-12H2,1-4H3/b14-10+/t15-,18-,19+,21+/m0/s1
InChIKeyQCNXEAUXCVROLM-XVSBMABSSA-N
XLogP3.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one?
The IUPAC name of (2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one (CID 139589793) is (2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one.
What is the SMILES notation for (2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one?
The canonical SMILES for (2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one is CC(C)=CCC/C(C)=C/[C@H]1C[C@@]2(C)OC3=C(C[C@H]2O1)C(=O)CC[C@@H]3O.
What is the InChIKey of (2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one?
The InChIKey is QCNXEAUXCVROLM-XVSBMABSSA-N. The full InChI is InChI=1S/C21H30O4/c1-13(2)6-5-7-14(3)10-15-12-21(4)19(24-15)11-16-17(22)8-9-18(23)20(16)25-21/h6,10,15,18-19,23H,5,7-9,11-12H2,1-4H3/b14-10+/t15-,18-,19+,21+/m0/s1.
What are the key properties of (2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one?
(2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one has a molecular weight of 346.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,5S,9aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one is sourced from PubChem (CID 139589793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).