methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate

C15H18O6 — CID 163129146

IUPACmethyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate
SMILESCOC(=O)C[C@@H](O)C[C@@H]1CC(=O)c2c(O)cccc2[C@H]1O
InChIInChI=1S/C15H18O6/c1-21-13(19)7-9(16)5-8-6-12(18)14-10(15(8)20)3-2-4-11(14)17/h2-4,8-9,15-17,20H,5-7H2,1H3/t8-,9+,15+/m1/s1
InChIKeyFLXDHZKNDSNCFZ-OLBFVZFUSA-N
MW294.30 g/mol
LogP0.94
Rot. Bonds4

About methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate

methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate (PubChem CID 163129146) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate
PubChem CID163129146
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namemethyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate
SMILESCOC(=O)C[C@@H](O)C[C@@H]1CC(=O)c2c(O)cccc2[C@H]1O
InChIInChI=1S/C15H18O6/c1-21-13(19)7-9(16)5-8-6-12(18)14-10(15(8)20)3-2-4-11(14)17/h2-4,8-9,15-17,20H,5-7H2,1H3/t8-,9+,15+/m1/s1
InChIKeyFLXDHZKNDSNCFZ-OLBFVZFUSA-N
XLogP0.94
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate
CID 14378521
(3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 139589915
4,8-dihydroxy-3-(2-hydroxypropyl)-3,4-dihydroisochromen-1-one
CID 163155632
(3R,4S)-4,6,8-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 170989911
methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate
CID 11129998
8-hydroxy-2-methoxy-2,3-dihydronaphthalene-1,4-dione
CID 15955456
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895459
methyl 2-(7-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetate
CID 122369713
methyl 2-(7-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 91828033
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate?
The IUPAC name of methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate (CID 163129146) is methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate.
What is the SMILES notation for methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate?
The canonical SMILES for methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate is COC(=O)C[C@@H](O)C[C@@H]1CC(=O)c2c(O)cccc2[C@H]1O.
What is the InChIKey of methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate?
The InChIKey is FLXDHZKNDSNCFZ-OLBFVZFUSA-N. The full InChI is InChI=1S/C15H18O6/c1-21-13(19)7-9(16)5-8-6-12(18)14-10(15(8)20)3-2-4-11(14)17/h2-4,8-9,15-17,20H,5-7H2,1H3/t8-,9+,15+/m1/s1.
What are the key properties of methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate?
methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate has a molecular weight of 294.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate is sourced from PubChem (CID 163129146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).