(1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one

C15H18O5 — CID 73388214

IUPAC(1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
SMILESCC1=C2[C@@H](O)C(=O)O[C@H](c3ccoc3)[C@@]2(C)CC[C@H]1O
InChIInChI=1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3/t10-,12-,13-,15+/m1/s1
InChIKeyXWGNIHFUPLLNBR-OPQSFPLASA-N
MW278.30 g/mol
LogP1.72
Rot. Bonds1

About (1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one

(1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one (PubChem CID 73388214) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one.

Molecular Properties

Compound Name(1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
PubChem CID73388214
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
SMILESCC1=C2[C@@H](O)C(=O)O[C@H](c3ccoc3)[C@@]2(C)CC[C@H]1O
InChIInChI=1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3/t10-,12-,13-,15+/m1/s1
InChIKeyXWGNIHFUPLLNBR-OPQSFPLASA-N
XLogP1.72
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one?
The IUPAC name of (1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one (CID 73388214) is (1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one.
What is the SMILES notation for (1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one?
The canonical SMILES for (1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one is CC1=C2[C@@H](O)C(=O)O[C@H](c3ccoc3)[C@@]2(C)CC[C@H]1O.
What is the InChIKey of (1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one?
The InChIKey is XWGNIHFUPLLNBR-OPQSFPLASA-N. The full InChI is InChI=1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3/t10-,12-,13-,15+/m1/s1.
What are the key properties of (1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one?
(1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one has a molecular weight of 278.30 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,8aS)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one is sourced from PubChem (CID 73388214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).