(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one

C15H20O4 — CID 71665535

IUPAC(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
SMILESCOc1cccc2c1C(=O)O[C@H](CCC[C@H](C)O)C2
InChIInChI=1S/C15H20O4/c1-10(16)5-3-7-12-9-11-6-4-8-13(18-2)14(11)15(17)19-12/h4,6,8,10,12,16H,3,5,7,9H2,1-2H3/t10-,12+/m0/s1
InChIKeyANQUMTXATCXENQ-CMPLNLGQSA-N
MW264.32 g/mol
LogP2.33
Rot. Bonds5

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

(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one (PubChem CID 71665535) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
PubChem CID71665535
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
SMILESCOc1cccc2c1C(=O)O[C@H](CCC[C@H](C)O)C2
InChIInChI=1S/C15H20O4/c1-10(16)5-3-7-12-9-11-6-4-8-13(18-2)14(11)15(17)19-12/h4,6,8,10,12,16H,3,5,7,9H2,1-2H3/t10-,12+/m0/s1
InChIKeyANQUMTXATCXENQ-CMPLNLGQSA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 156581341
3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 146683008
3-(4-methylpentyl)-3,4-dihydroisochromen-1-one
CID 102480688
8-methoxy-3-(2-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 175310251
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
ethyl 4-[(2S)-5-methoxy-4-oxo-2,3-dihydrochromen-2-yl]butanoate
CID 162778589
(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one
CID 162933002
3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid
CID 18988823
(5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid
CID 163090313
(3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 155526814
8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one
CID 73088469
2,3-dihydro-1-benzofuran-2-ylmethyl (2R)-2-hydroxy-2-(2-methoxyphenyl)acetate
CID 167893376

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one (CID 71665535) is (3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one is COc1cccc2c1C(=O)O[C@H](CCC[C@H](C)O)C2.
What is the InChIKey of (3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one?
The InChIKey is ANQUMTXATCXENQ-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(16)5-3-7-12-9-11-6-4-8-13(18-2)14(11)15(17)19-12/h4,6,8,10,12,16H,3,5,7,9H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of (3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one?
(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one has a molecular weight of 264.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 71665535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).