[(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate

C17H19ClO6 — CID 16680643

IUPAC[(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate
SMILESCCCC(=O)O[C@@]1(C)C(=O)C2=COC(CCCO)=CC2=C(Cl)C1=O
InChIInChI=1S/C17H19ClO6/c1-3-5-13(20)24-17(2)15(21)12-9-23-10(6-4-7-19)8-11(12)14(18)16(17)22/h8-9,19H,3-7H2,1-2H3/t17-/m0/s1
InChIKeyCFJJWGJKXFNLMK-KRWDZBQOSA-N
MW354.79 g/mol
LogP2.30
Rot. Bonds6

About [(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate

[(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate (PubChem CID 16680643) has the molecular formula C17H19ClO6 and a molecular weight of 354.79 g/mol. Its IUPAC name is [(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate.

Molecular Properties

Compound Name[(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate
PubChem CID16680643
Molecular FormulaC17H19ClO6
Molecular Weight354.79 g/mol
Exact Mass354.09
IUPAC Name[(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate
SMILESCCCC(=O)O[C@@]1(C)C(=O)C2=COC(CCCO)=CC2=C(Cl)C1=O
InChIInChI=1S/C17H19ClO6/c1-3-5-13(20)24-17(2)15(21)12-9-23-10(6-4-7-19)8-11(12)14(18)16(17)22/h8-9,19H,3-7H2,1-2H3/t17-/m0/s1
InChIKeyCFJJWGJKXFNLMK-KRWDZBQOSA-N
XLogP2.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate
CID 102478753
[(7S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate
CID 102478754
[(3S,4S,7S)-2-butyl-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate
CID 139117289
(3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate
CID 6917394
(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate
CID 163184243
[3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
CID 16745664
3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate
CID 16680641
[(7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate
CID 146682804
(E)-5-[(7S)-5-chloro-3-[(3E)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl]oxy-3-methyl-5-oxopent-3-enoic acid
CID 139583930
butan-1-ol;ethyl butanoate;methane
CID 159268978
[(3R,4S,7R)-2-[3-[(2S,5S,8S,11S,14R,17R,20S,23R,26R)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate
CID 23584342
[(3R,4R)-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate
CID 11679769

Frequently Asked Questions

What is the IUPAC name of [(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate?
The IUPAC name of [(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate (CID 16680643) is [(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate.
What is the SMILES notation for [(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate?
The canonical SMILES for [(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate is CCCC(=O)O[C@@]1(C)C(=O)C2=COC(CCCO)=CC2=C(Cl)C1=O.
What is the InChIKey of [(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate?
The InChIKey is CFJJWGJKXFNLMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19ClO6/c1-3-5-13(20)24-17(2)15(21)12-9-23-10(6-4-7-19)8-11(12)14(18)16(17)22/h8-9,19H,3-7H2,1-2H3/t17-/m0/s1.
What are the key properties of [(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate?
[(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate has a molecular weight of 354.79 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-5-chloro-3-(3-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] butanoate is sourced from PubChem (CID 16680643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).