(3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one

C20H28O5 — CID 122368158

IUPAC(3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one
SMILESCCCCC(=O)CCCCCC[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C20H28O5/c1-2-3-8-15(21)9-6-4-5-7-10-17-12-14-11-16(22)13-18(23)19(14)20(24)25-17/h11,13,17,22-23H,2-10,12H2,1H3/t17-/m1/s1
InChIKeyGPDVRRIWIBEELT-QGZVFWFLSA-N
MW348.44 g/mol
LogP4.28
Rot. Bonds10

About (3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one

(3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one (PubChem CID 122368158) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one
PubChem CID122368158
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one
SMILESCCCCC(=O)CCCCCC[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C20H28O5/c1-2-3-8-15(21)9-6-4-5-7-10-17-12-14-11-16(22)13-18(23)19(14)20(24)25-17/h11,13,17,22-23H,2-10,12H2,1H3/t17-/m1/s1
InChIKeyGPDVRRIWIBEELT-QGZVFWFLSA-N
XLogP4.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one
CID 146682559
(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 11012219
(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
CID 122380353
6,8-dihydroxy-3-[(5-hydroxy-6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one
CID 14598767
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
6,8-dihydroxy-3-(7-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one
CID 162980233
(4R,8R,18R,22R,26R)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone
CID 102193613
3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one
CID 162814302
(3S)-5,7-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one
CID 177415638
14,16-dihydroxy-4,8-dimethyl-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6,10-trione
CID 163149872

Frequently Asked Questions

What is the IUPAC name of (3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one (CID 122368158) is (3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one is CCCCC(=O)CCCCCC[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one?
The InChIKey is GPDVRRIWIBEELT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28O5/c1-2-3-8-15(21)9-6-4-5-7-10-17-12-14-11-16(22)13-18(23)19(14)20(24)25-17/h11,13,17,22-23H,2-10,12H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one?
(3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one has a molecular weight of 348.44 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 122368158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).