(1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one

C18H18O5 — CID 46209850

IUPAC(1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one
SMILESC[C@H]1CC2=C(COC(=O)C2)[C@H](c2cccc3c2CCOC3=O)O1
InChIInChI=1S/C18H18O5/c1-10-7-11-8-16(19)22-9-15(11)17(23-10)13-3-2-4-14-12(13)5-6-21-18(14)20/h2-4,10,17H,5-9H2,1H3/t10-,17-/m0/s1
InChIKeyQOJREGNIFUJIKR-BTDLBPIBSA-N
MW314.34 g/mol
LogP2.49
Rot. Bonds1

About (1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one

(1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one (PubChem CID 46209850) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one.

Molecular Properties

Compound Name(1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one
PubChem CID46209850
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one
SMILESC[C@H]1CC2=C(COC(=O)C2)[C@H](c2cccc3c2CCOC3=O)O1
InChIInChI=1S/C18H18O5/c1-10-7-11-8-16(19)22-9-15(11)17(23-10)13-3-2-4-14-12(13)5-6-21-18(14)20/h2-4,10,17H,5-9H2,1H3/t10-,17-/m0/s1
InChIKeyQOJREGNIFUJIKR-BTDLBPIBSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
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,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one?
The IUPAC name of (1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one (CID 46209850) is (1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one.
What is the SMILES notation for (1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one?
The canonical SMILES for (1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one is C[C@H]1CC2=C(COC(=O)C2)[C@H](c2cccc3c2CCOC3=O)O1.
What is the InChIKey of (1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one?
The InChIKey is QOJREGNIFUJIKR-BTDLBPIBSA-N. The full InChI is InChI=1S/C18H18O5/c1-10-7-11-8-16(19)22-9-15(11)17(23-10)13-3-2-4-14-12(13)5-6-21-18(14)20/h2-4,10,17H,5-9H2,1H3/t10-,17-/m0/s1.
What are the key properties of (1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one?
(1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one has a molecular weight of 314.34 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one is sourced from PubChem (CID 46209850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).