(5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione

C15H20O4 — CID 11129173

IUPAC(5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
SMILESC[C@@]1(CO)CCC[C@]2(C)[C@H]3C(=O)OC(=O)C3=CC[C@@H]12
InChIInChI=1S/C15H20O4/c1-14(8-16)6-3-7-15(2)10(14)5-4-9-11(15)13(18)19-12(9)17/h4,10-11,16H,3,5-8H2,1-2H3/t10-,11+,14-,15-/m0/s1
InChIKeyNBIGOHIZOSNUHI-JLUCKKNBSA-N
MW264.32 g/mol
LogP1.82
Rot. Bonds1

About (5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione

(5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 11129173) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name(5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID11129173
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
SMILESC[C@@]1(CO)CCC[C@]2(C)[C@H]3C(=O)OC(=O)C3=CC[C@@H]12
InChIInChI=1S/C15H20O4/c1-14(8-16)6-3-7-15(2)10(14)5-4-9-11(15)13(18)19-12(9)17/h4,10-11,16H,3,5-8H2,1-2H3/t10-,11+,14-,15-/m0/s1
InChIKeyNBIGOHIZOSNUHI-JLUCKKNBSA-N
XLogP1.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of (5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione (CID 11129173) is (5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for (5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for (5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione is C[C@@]1(CO)CCC[C@]2(C)[C@H]3C(=O)OC(=O)C3=CC[C@@H]12.
What is the InChIKey of (5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is NBIGOHIZOSNUHI-JLUCKKNBSA-N. The full InChI is InChI=1S/C15H20O4/c1-14(8-16)6-3-7-15(2)10(14)5-4-9-11(15)13(18)19-12(9)17/h4,10-11,16H,3,5-8H2,1-2H3/t10-,11+,14-,15-/m0/s1.
What are the key properties of (5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione?
(5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 264.32 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 11129173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).