(5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one

C15H22O4 — CID 156580345

IUPAC(5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESC[C@]1(CO)CCC[C@]2(C)C3=C(C[C@@H](O)[C@@H]12)C(=O)OC3
InChIInChI=1S/C15H22O4/c1-14(8-16)4-3-5-15(2)10-7-19-13(18)9(10)6-11(17)12(14)15/h11-12,16-17H,3-8H2,1-2H3/t11-,12+,14-,15-/m1/s1
InChIKeyBOJLRPXCHKKNCK-AYRXBEOTSA-N
MW266.34 g/mol
LogP1.41
Rot. Bonds1

About (5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one

(5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one (PubChem CID 156580345) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
PubChem CID156580345
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESC[C@]1(CO)CCC[C@]2(C)C3=C(C[C@@H](O)[C@@H]12)C(=O)OC3
InChIInChI=1S/C15H22O4/c1-14(8-16)4-3-5-15(2)10-7-19-13(18)9(10)6-11(17)12(14)15/h11-12,16-17H,3-8H2,1-2H3/t11-,12+,14-,15-/m1/s1
InChIKeyBOJLRPXCHKKNCK-AYRXBEOTSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The IUPAC name of (5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one (CID 156580345) is (5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one.
What is the SMILES notation for (5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The canonical SMILES for (5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one is C[C@]1(CO)CCC[C@]2(C)C3=C(C[C@@H](O)[C@@H]12)C(=O)OC3.
What is the InChIKey of (5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The InChIKey is BOJLRPXCHKKNCK-AYRXBEOTSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(8-16)4-3-5-15(2)10-7-19-13(18)9(10)6-11(17)12(14)15/h11-12,16-17H,3-8H2,1-2H3/t11-,12+,14-,15-/m1/s1.
What are the key properties of (5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
(5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one has a molecular weight of 266.34 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one is sourced from PubChem (CID 156580345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).