(3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one

C14H16O5 — CID 177415638

IUPAC(3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one
SMILESCC(=O)CCC[C@H]1Cc2c(O)cc(O)cc2C(=O)O1
InChIInChI=1S/C14H16O5/c1-8(15)3-2-4-10-7-11-12(14(18)19-10)5-9(16)6-13(11)17/h5-6,10,16-17H,2-4,7H2,1H3/t10-/m0/s1
InChIKeyMLASQCMTGOMNMZ-JTQLQIEISA-N
MW264.28 g/mol
LogP1.94
Rot. Bonds4

About (3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one

(3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one (PubChem CID 177415638) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one
PubChem CID177415638
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one
SMILESCC(=O)CCC[C@H]1Cc2c(O)cc(O)cc2C(=O)O1
InChIInChI=1S/C14H16O5/c1-8(15)3-2-4-10-7-11-12(14(18)19-10)5-9(16)6-13(11)17/h5-6,10,16-17H,2-4,7H2,1H3/t10-/m0/s1
InChIKeyMLASQCMTGOMNMZ-JTQLQIEISA-N
XLogP1.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one
CID 122368158
2-(4-oxopentyl)-2,3-dihydropyran-6-one
CID 85185627
6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one
CID 162980233
2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione
CID 14077328
6-(5-oxohexoxy)-1-benzofuran-3-one
CID 62033271
3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate
CID 86289421
(3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one
CID 163086072
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
3-(4-methylpentyl)-3,4-dihydroisochromen-1-one
CID 102480688
3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one
CID 114517292
(2S)-5-acetyl-4-hydroxy-2-propyl-2,3-dihydropyran-6-one
CID 129205536

Frequently Asked Questions

What is the IUPAC name of (3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one (CID 177415638) is (3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one is CC(=O)CCC[C@H]1Cc2c(O)cc(O)cc2C(=O)O1.
What is the InChIKey of (3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one?
The InChIKey is MLASQCMTGOMNMZ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16O5/c1-8(15)3-2-4-10-7-11-12(14(18)19-10)5-9(16)6-13(11)17/h5-6,10,16-17H,2-4,7H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one?
(3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one has a molecular weight of 264.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 177415638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).