(5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one

C15H22O5 — CID 146683073

IUPAC(5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
SMILESC[C@]1(CO)CCC[C@@]2(C)[C@H]1[C@H](O)C=C1C(=O)OC[C@@]12O
InChIInChI=1S/C15H22O5/c1-13(7-16)4-3-5-14(2)11(13)10(17)6-9-12(18)20-8-15(9,14)19/h6,10-11,16-17,19H,3-5,7-8H2,1-2H3/t10-,11+,13-,14+,15-/m1/s1
InChIKeyUJJRRUBZBMMJJN-QFCKPIOYSA-N
MW282.34 g/mol
LogP0.38
Rot. Bonds1

About (5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one

(5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one (PubChem CID 146683073) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
PubChem CID146683073
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
SMILESC[C@]1(CO)CCC[C@@]2(C)[C@H]1[C@H](O)C=C1C(=O)OC[C@@]12O
InChIInChI=1S/C15H22O5/c1-13(7-16)4-3-5-14(2)11(13)10(17)6-9-12(18)20-8-15(9,14)19/h6,10-11,16-17,19H,3-5,7-8H2,1-2H3/t10-,11+,13-,14+,15-/m1/s1
InChIKeyUJJRRUBZBMMJJN-QFCKPIOYSA-N
XLogP0.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
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,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
The IUPAC name of (5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one (CID 146683073) is (5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one.
What is the SMILES notation for (5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
The canonical SMILES for (5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one is C[C@]1(CO)CCC[C@@]2(C)[C@H]1[C@H](O)C=C1C(=O)OC[C@@]12O.
What is the InChIKey of (5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
The InChIKey is UJJRRUBZBMMJJN-QFCKPIOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-13(7-16)4-3-5-14(2)11(13)10(17)6-9-12(18)20-8-15(9,14)19/h6,10-11,16-17,19H,3-5,7-8H2,1-2H3/t10-,11+,13-,14+,15-/m1/s1.
What are the key properties of (5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
(5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one has a molecular weight of 282.34 g/mol, XLogP of 0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,6S,9aS,9bS)-5,9b-dihydroxy-6-(hydroxymethyl)-6,9a-dimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one is sourced from PubChem (CID 146683073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).