8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one

C16H22O6 — CID 73088469

IUPAC8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one
SMILESCCCC(O)CC1Cc2cc(OC)c(OC)c(O)c2C(=O)O1
InChIInChI=1S/C16H22O6/c1-4-5-10(17)8-11-6-9-7-12(20-2)15(21-3)14(18)13(9)16(19)22-11/h7,10-11,17-18H,4-6,8H2,1-3H3
InChIKeyQBCACQPIGRTBHJ-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.04
Rot. Bonds6

About 8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one

8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one (PubChem CID 73088469) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one
PubChem CID73088469
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one
SMILESCCCC(O)CC1Cc2cc(OC)c(OC)c(O)c2C(=O)O1
InChIInChI=1S/C16H22O6/c1-4-5-10(17)8-11-6-9-7-12(20-2)15(21-3)14(18)13(9)16(19)22-11/h7,10-11,17-18H,4-6,8H2,1-3H3
InChIKeyQBCACQPIGRTBHJ-UHFFFAOYSA-N
XLogP2.04
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one
CID 146682559
(3R,4R)-4,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one
CID 24896701
(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-8-[(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3,4-dihydrobenzo[g]isochromen-1-one
CID 53392495
(2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
CID 139586663
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
CID 71665535
(9R,10S)-4,14,15-trimethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,5,16-triol
CID 46832246
3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 146683008
7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione
CID 139587266
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate
CID 127029014
6-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl)-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
CID 102072097
(9S,10S)-4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,14-diol
CID 163059787

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one?
The IUPAC name of 8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one (CID 73088469) is 8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for 8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one is CCCC(O)CC1Cc2cc(OC)c(OC)c(O)c2C(=O)O1.
What is the InChIKey of 8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one?
The InChIKey is QBCACQPIGRTBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-4-5-10(17)8-11-6-9-7-12(20-2)15(21-3)14(18)13(9)16(19)22-11/h7,10-11,17-18H,4-6,8H2,1-3H3.
What are the key properties of 8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one?
8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one has a molecular weight of 310.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 73088469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).