(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one

C14H18O5 — CID 146682559

IUPAC(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one
SMILESCCC[C@@H](O)C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C14H18O5/c1-2-3-9(15)6-11-5-8-4-10(16)7-12(17)13(8)14(18)19-11/h4,7,9,11,15-17H,2-3,5-6H2,1H3/t9-,11+/m1/s1
InChIKeyGUPPCWWAWQRGBV-KOLCDFICSA-N
MW266.29 g/mol
LogP1.73
Rot. Bonds4

About (3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one

(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one (PubChem CID 146682559) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one
PubChem CID146682559
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one
SMILESCCC[C@@H](O)C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C14H18O5/c1-2-3-9(15)6-11-5-8-4-10(16)7-12(17)13(8)14(18)19-11/h4,7,9,11,15-17H,2-3,5-6H2,1H3/t9-,11+/m1/s1
InChIKeyGUPPCWWAWQRGBV-KOLCDFICSA-N
XLogP1.73
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one
CID 73088469
(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
CID 122380353
(3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one
CID 122368158
6,8-dihydroxy-3-[(5-hydroxy-6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one
CID 14598767
3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one
CID 162814302
(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
(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
(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
CID 10400162
(E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid
CID 170990380
14,16-dihydroxy-4,8-dimethyl-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6,10-trione
CID 163149872
(4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one
CID 131970790
(4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 88571435

Frequently Asked Questions

What is the IUPAC name of (3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one (CID 146682559) is (3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one is CCC[C@@H](O)C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one?
The InChIKey is GUPPCWWAWQRGBV-KOLCDFICSA-N. The full InChI is InChI=1S/C14H18O5/c1-2-3-9(15)6-11-5-8-4-10(16)7-12(17)13(8)14(18)19-11/h4,7,9,11,15-17H,2-3,5-6H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one?
(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one has a molecular weight of 266.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 146682559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).