3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one

C14H16O6 — CID 72947237

IUPAC3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one
SMILESC[C@@H](O)C[C@@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1
InChIInChI=1S/C14H16O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6-7,9,15-18H,2,5H2,1H3/t7-,9-/m1/s1
InChIKeyCQXZVXNVRFIVCN-VXNVDRBHSA-N
MW280.28 g/mol
LogP0.88
Rot. Bonds4

About 3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one

3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one (PubChem CID 72947237) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one.

Molecular Properties

Compound Name3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one
PubChem CID72947237
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one
SMILESC[C@@H](O)C[C@@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1
InChIInChI=1S/C14H16O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6-7,9,15-18H,2,5H2,1H3/t7-,9-/m1/s1
InChIKeyCQXZVXNVRFIVCN-VXNVDRBHSA-N
XLogP0.88
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one?
The IUPAC name of 3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one (CID 72947237) is 3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one.
What is the SMILES notation for 3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one?
The canonical SMILES for 3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one is C[C@@H](O)C[C@@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1.
What is the InChIKey of 3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one?
The InChIKey is CQXZVXNVRFIVCN-VXNVDRBHSA-N. The full InChI is InChI=1S/C14H16O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6-7,9,15-18H,2,5H2,1H3/t7-,9-/m1/s1.
What are the key properties of 3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one?
3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one has a molecular weight of 280.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one is sourced from PubChem (CID 72947237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).