6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one

C17H24O5 — CID 162980233

IUPAC6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c(O)cc(O)c2c1CC(CCCCCCCO)OC2=O
InChIInChI=1S/C17H24O5/c1-11-13-9-12(7-5-3-2-4-6-8-18)22-17(21)16(13)15(20)10-14(11)19/h10,12,18-20H,2-9H2,1H3
InChIKeySGSNVQGXQWQASF-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.82
Rot. Bonds7

About 6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one

6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one (PubChem CID 162980233) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one
PubChem CID162980233
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c(O)cc(O)c2c1CC(CCCCCCCO)OC2=O
InChIInChI=1S/C17H24O5/c1-11-13-9-12(7-5-3-2-4-6-8-18)22-17(21)16(13)15(20)10-14(11)19/h10,12,18-20H,2-9H2,1H3
InChIKeySGSNVQGXQWQASF-UHFFFAOYSA-N
XLogP2.82
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one
CID 163086072
(3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one
CID 122368158
(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 11012219
(3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one
CID 177415638
5-(4-hydroxybutyl)-3-methyloxolan-2-one
CID 75152246
(3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one
CID 139586740
2-pentyl-4-propyl-2,3-dihydro-1-benzofuran-5,7-diol
CID 139705017
4-dodecyloxetan-2-one
CID 90110174
5-hexyl-3-(hydroxymethylidene)oxolan-2-one
CID 71385518
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026

Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one (CID 162980233) is 6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one is Cc1c(O)cc(O)c2c1CC(CCCCCCCO)OC2=O.
What is the InChIKey of 6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is SGSNVQGXQWQASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-11-13-9-12(7-5-3-2-4-6-8-18)22-17(21)16(13)15(20)10-14(11)19/h10,12,18-20H,2-9H2,1H3.
What are the key properties of 6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one?
6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 308.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 162980233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).