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

C15H22O5 — CID 132519289

IUPAC(5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESC[C@]1(CO)CCC[C@]2(CO)C3=C(C[C@@H](O)[C@@H]12)C(=O)OC3
InChIInChI=1S/C15H22O5/c1-14(7-16)3-2-4-15(8-17)10-6-20-13(19)9(10)5-11(18)12(14)15/h11-12,16-18H,2-8H2,1H3/t11-,12+,14-,15+/m1/s1
InChIKeyHNUDWMWACNXTIF-OSRDXIQISA-N
MW282.34 g/mol
LogP0.38
Rot. Bonds2

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

(5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one (PubChem CID 132519289) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
PubChem CID132519289
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESC[C@]1(CO)CCC[C@]2(CO)C3=C(C[C@@H](O)[C@@H]12)C(=O)OC3
InChIInChI=1S/C15H22O5/c1-14(7-16)3-2-4-15(8-17)10-6-20-13(19)9(10)5-11(18)12(14)15/h11-12,16-18H,2-8H2,1H3/t11-,12+,14-,15+/m1/s1
InChIKeyHNUDWMWACNXTIF-OSRDXIQISA-N
XLogP0.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-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,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The IUPAC name of (5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one (CID 132519289) is (5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one.
What is the SMILES notation for (5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The canonical SMILES for (5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one is C[C@]1(CO)CCC[C@]2(CO)C3=C(C[C@@H](O)[C@@H]12)C(=O)OC3.
What is the InChIKey of (5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The InChIKey is HNUDWMWACNXTIF-OSRDXIQISA-N. The full InChI is InChI=1S/C15H22O5/c1-14(7-16)3-2-4-15(8-17)10-6-20-13(19)9(10)5-11(18)12(14)15/h11-12,16-18H,2-8H2,1H3/t11-,12+,14-,15+/m1/s1.
What are the key properties of (5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
(5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one has a molecular weight of 282.34 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one is sourced from PubChem (CID 132519289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).