(7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one

C18H24O6 — CID 132503157

IUPAC(7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one
SMILESCC1=CC2=C(CC(C)C(=O)C[C@H](C)O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1
InChIInChI=1S/C18H24O6/c1-9(15(20)6-10(2)19)5-13-12-7-11(3)24-8-14(12)17(22)18(4,23)16(13)21/h7-10,17,19,22-23H,5-6H2,1-4H3/t9?,10-,17-,18-/m0/s1
InChIKeyURYMFSUWSMOWTJ-UWFXQIJTSA-N
MW336.38 g/mol
LogP1.16
Rot. Bonds5

About (7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one

(7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one (PubChem CID 132503157) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is (7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one.

Molecular Properties

Compound Name(7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one
PubChem CID132503157
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name(7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one
SMILESCC1=CC2=C(CC(C)C(=O)C[C@H](C)O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1
InChIInChI=1S/C18H24O6/c1-9(15(20)6-10(2)19)5-13-12-7-11(3)24-8-14(12)17(22)18(4,23)16(13)21/h7-10,17,19,22-23H,5-6H2,1-4H3/t9?,10-,17-,18-/m0/s1
InChIKeyURYMFSUWSMOWTJ-UWFXQIJTSA-N
XLogP1.16
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one?
The IUPAC name of (7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one (CID 132503157) is (7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one.
What is the SMILES notation for (7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one?
The canonical SMILES for (7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one is CC1=CC2=C(CC(C)C(=O)C[C@H](C)O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1.
What is the InChIKey of (7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one?
The InChIKey is URYMFSUWSMOWTJ-UWFXQIJTSA-N. The full InChI is InChI=1S/C18H24O6/c1-9(15(20)6-10(2)19)5-13-12-7-11(3)24-8-14(12)17(22)18(4,23)16(13)21/h7-10,17,19,22-23H,5-6H2,1-4H3/t9?,10-,17-,18-/m0/s1.
What are the key properties of (7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one?
(7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one has a molecular weight of 336.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-7,8-dihydroxy-5-[(5S)-5-hydroxy-2-methyl-3-oxohexyl]-3,7-dimethyl-8H-isochromen-6-one is sourced from PubChem (CID 132503157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).