(3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one

C13H16O5 — CID 139586740

IUPAC(3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one
SMILESCc1c(O)cc(O)c2c1[C@H](C)[C@](C)(CO)OC2=O
InChIInChI=1S/C13H16O5/c1-6-8(15)4-9(16)11-10(6)7(2)13(3,5-14)18-12(11)17/h4,7,14-16H,5H2,1-3H3/t7-,13-/m0/s1
InChIKeyGBWLGRAZVBKSQO-CPFSXVBKSA-N
MW252.27 g/mol
LogP1.43
Rot. Bonds1

About (3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one

(3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one (PubChem CID 139586740) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one.

Molecular Properties

Compound Name(3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one
PubChem CID139586740
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one
SMILESCc1c(O)cc(O)c2c1[C@H](C)[C@](C)(CO)OC2=O
InChIInChI=1S/C13H16O5/c1-6-8(15)4-9(16)11-10(6)7(2)13(3,5-14)18-12(11)17/h4,7,14-16H,5H2,1-3H3/t7-,13-/m0/s1
InChIKeyGBWLGRAZVBKSQO-CPFSXVBKSA-N
XLogP1.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one
CID 164610675
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(2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one
CID 139590213
(3R,4S)-8-hydroxy-3-(hydroxymethyl)-6-methoxy-4,5-dimethyl-3,4-dihydroisochromen-1-one
CID 139590493
4,6-dihydroxy-7-methyl-1-benzofuran-3-one
CID 14282792
(3S,4'R,6'S)-4',6,8-trihydroxy-6',7-dimethylspiro[4H-isochromene-3,2'-oxane]-1-one
CID 170988369
4-(4,6-dihydroxy-2,3-dimethylphenyl)-5,6-dimethylbenzene-1,3-diol
CID 154709162
(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
CID 162878849
(2S)-2,5-dihydroxy-7-methoxy-8-methyl-2-phenyl-3H-chromen-4-one
CID 102062188
(3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one
CID 162958885
2,3,4-trimethyl-2,3-dihydro-1-benzofuran-5,7-diol
CID 22297348
(1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol
CID 129213117

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one?
The IUPAC name of (3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one (CID 139586740) is (3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one.
What is the SMILES notation for (3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one?
The canonical SMILES for (3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one is Cc1c(O)cc(O)c2c1[C@H](C)[C@](C)(CO)OC2=O.
What is the InChIKey of (3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one?
The InChIKey is GBWLGRAZVBKSQO-CPFSXVBKSA-N. The full InChI is InChI=1S/C13H16O5/c1-6-8(15)4-9(16)11-10(6)7(2)13(3,5-14)18-12(11)17/h4,7,14-16H,5H2,1-3H3/t7-,13-/m0/s1.
What are the key properties of (3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one?
(3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one has a molecular weight of 252.27 g/mol, XLogP of 1.43, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one is sourced from PubChem (CID 139586740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).