(3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one

C16H22O7 — CID 24896701

IUPAC(3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one
SMILESCCC[C@@H](O)C[C@H]1OC(=O)c2c(cc(OC)c(OC)c2O)[C@H]1O
InChIInChI=1S/C16H22O7/c1-4-5-8(17)6-10-13(18)9-7-11(21-2)15(22-3)14(19)12(9)16(20)23-10/h7-8,10,13,17-19H,4-6H2,1-3H3/t8-,10-,13-/m1/s1
InChIKeyYVVVQBLWJYKSII-ZDSQKVDBSA-N
MW326.35 g/mol
LogP1.53
Rot. Bonds6

About (3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one

(3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one (PubChem CID 24896701) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one
PubChem CID24896701
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name(3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one
SMILESCCC[C@@H](O)C[C@H]1OC(=O)c2c(cc(OC)c(OC)c2O)[C@H]1O
InChIInChI=1S/C16H22O7/c1-4-5-8(17)6-10-13(18)9-7-11(21-2)15(22-3)14(19)12(9)16(20)23-10/h7-8,10,13,17-19H,4-6H2,1-3H3/t8-,10-,13-/m1/s1
InChIKeyYVVVQBLWJYKSII-ZDSQKVDBSA-N
XLogP1.53
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one (CID 24896701) is (3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one is CCC[C@@H](O)C[C@H]1OC(=O)c2c(cc(OC)c(OC)c2O)[C@H]1O.
What is the InChIKey of (3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one?
The InChIKey is YVVVQBLWJYKSII-ZDSQKVDBSA-N. The full InChI is InChI=1S/C16H22O7/c1-4-5-8(17)6-10-13(18)9-7-11(21-2)15(22-3)14(19)12(9)16(20)23-10/h7-8,10,13,17-19H,4-6H2,1-3H3/t8-,10-,13-/m1/s1.
What are the key properties of (3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one?
(3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one has a molecular weight of 326.35 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 24896701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).