(4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

C15H20O5 — CID 139051048

IUPAC(4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@H]3[C@](C)(O)[C@@H](O)C[C@@H](O)[C@@]3(C)C=C2OC1=O
InChIInChI=1S/C15H20O5/c1-7-8-4-10-14(2,6-9(8)20-13(7)18)11(16)5-12(17)15(10,3)19/h6,10-12,16-17,19H,4-5H2,1-3H3/t10-,11+,12-,14-,15-/m0/s1
InChIKeyGBBUGPDDEYSQPX-XXUMUBMXSA-N
MW280.32 g/mol
LogP0.65
Rot. Bonds

About (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

(4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 139051048) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID139051048
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@H]3[C@](C)(O)[C@@H](O)C[C@@H](O)[C@@]3(C)C=C2OC1=O
InChIInChI=1S/C15H20O5/c1-7-8-4-10-14(2,6-9(8)20-13(7)18)11(16)5-12(17)15(10,3)19/h6,10-12,16-17,19H,4-5H2,1-3H3/t10-,11+,12-,14-,15-/m0/s1
InChIKeyGBBUGPDDEYSQPX-XXUMUBMXSA-N
XLogP0.65
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 139051048) is (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is CC1=C2C[C@@H]3[C@](C)(O)[C@@H](O)C[C@@H](O)[C@@]3(C)C=C2OC1=O.
What is the InChIKey of (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is GBBUGPDDEYSQPX-XXUMUBMXSA-N. The full InChI is InChI=1S/C15H20O5/c1-7-8-4-10-14(2,6-9(8)20-13(7)18)11(16)5-12(17)15(10,3)19/h6,10-12,16-17,19H,4-5H2,1-3H3/t10-,11+,12-,14-,15-/m0/s1.
What are the key properties of (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
(4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 280.32 g/mol, XLogP of 0.65, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6S,8R,8aS)-5,6,8-trihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 139051048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).