(7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one

C17H22O5 — CID 156582436

IUPAC(7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one
SMILESCC[C@H](C)[C@@H](O)C(=O)[C@H]1C2=COC(C)=CC2=CC(=O)[C@@]1(C)O
InChIInChI=1S/C17H22O5/c1-5-9(2)15(19)16(20)14-12-8-22-10(3)6-11(12)7-13(18)17(14,4)21/h6-9,14-15,19,21H,5H2,1-4H3/t9-,14+,15+,17+/m0/s1
InChIKeyNCIKUWUARZFWEF-WFQKOJPZSA-N
MW306.36 g/mol
LogP1.66
Rot. Bonds4

About (7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one

(7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one (PubChem CID 156582436) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one.

Molecular Properties

Compound Name(7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one
PubChem CID156582436
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one
SMILESCC[C@H](C)[C@@H](O)C(=O)[C@H]1C2=COC(C)=CC2=CC(=O)[C@@]1(C)O
InChIInChI=1S/C17H22O5/c1-5-9(2)15(19)16(20)14-12-8-22-10(3)6-11(12)7-13(18)17(14,4)21/h6-9,14-15,19,21H,5H2,1-4H3/t9-,14+,15+,17+/m0/s1
InChIKeyNCIKUWUARZFWEF-WFQKOJPZSA-N
XLogP1.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-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 (7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one?
The IUPAC name of (7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one (CID 156582436) is (7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one.
What is the SMILES notation for (7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one?
The canonical SMILES for (7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one is CC[C@H](C)[C@@H](O)C(=O)[C@H]1C2=COC(C)=CC2=CC(=O)[C@@]1(C)O.
What is the InChIKey of (7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one?
The InChIKey is NCIKUWUARZFWEF-WFQKOJPZSA-N. The full InChI is InChI=1S/C17H22O5/c1-5-9(2)15(19)16(20)14-12-8-22-10(3)6-11(12)7-13(18)17(14,4)21/h6-9,14-15,19,21H,5H2,1-4H3/t9-,14+,15+,17+/m0/s1.
What are the key properties of (7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one?
(7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one has a molecular weight of 306.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one is sourced from PubChem (CID 156582436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).