6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one

C18H22O6 — CID 139591700

IUPAC6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(C=CC=CC=C[C@H]2OC[C@@](C)(O)[C@H]2O)c1C
InChIInChI=1S/C18H22O6/c1-12-13(24-16(19)10-15(12)22-3)8-6-4-5-7-9-14-17(20)18(2,21)11-23-14/h4-10,14,17,20-21H,11H2,1-3H3/t14-,17+,18-/m1/s1
InChIKeyBKIWXDGTJBVMPR-FHLIZLRMSA-N
MW334.37 g/mol
LogP1.59
Rot. Bonds5

About 6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one

6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (PubChem CID 139591700) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one.

Molecular Properties

Compound Name6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
PubChem CID139591700
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(C=CC=CC=C[C@H]2OC[C@@](C)(O)[C@H]2O)c1C
InChIInChI=1S/C18H22O6/c1-12-13(24-16(19)10-15(12)22-3)8-6-4-5-7-9-14-17(20)18(2,21)11-23-14/h4-10,14,17,20-21H,11H2,1-3H3/t14-,17+,18-/m1/s1
InChIKeyBKIWXDGTJBVMPR-FHLIZLRMSA-N
XLogP1.59
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The IUPAC name of 6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (CID 139591700) is 6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one.
What is the SMILES notation for 6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The canonical SMILES for 6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one is COc1cc(=O)oc(C=CC=CC=C[C@H]2OC[C@@](C)(O)[C@H]2O)c1C.
What is the InChIKey of 6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The InChIKey is BKIWXDGTJBVMPR-FHLIZLRMSA-N. The full InChI is InChI=1S/C18H22O6/c1-12-13(24-16(19)10-15(12)22-3)8-6-4-5-7-9-14-17(20)18(2,21)11-23-14/h4-10,14,17,20-21H,11H2,1-3H3/t14-,17+,18-/m1/s1.
What are the key properties of 6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one has a molecular weight of 334.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(2R,3S,4R)-3,4-dihydroxy-4-methyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one is sourced from PubChem (CID 139591700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).