7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one

C18H22O5 — CID 101085580

IUPAC7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one
SMILESCCC(=O)[C@@H](C)[C@@H](O)[C@@H](C)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C18H22O5/c1-4-15(19)12(3)18(21)11(2)10-22-14-7-5-13-6-8-17(20)23-16(13)9-14/h5-9,11-12,18,21H,4,10H2,1-3H3/t11-,12+,18-/m0/s1
InChIKeyHBVCCKGFAVSLSA-IUUKEHGRSA-N
MW318.37 g/mol
LogP2.78
Rot. Bonds7

About 7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one

7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one (PubChem CID 101085580) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one
PubChem CID101085580
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one
SMILESCCC(=O)[C@@H](C)[C@@H](O)[C@@H](C)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C18H22O5/c1-4-15(19)12(3)18(21)11(2)10-22-14-7-5-13-6-8-17(20)23-16(13)9-14/h5-9,11-12,18,21H,4,10H2,1-3H3/t11-,12+,18-/m0/s1
InChIKeyHBVCCKGFAVSLSA-IUUKEHGRSA-N
XLogP2.78
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-(2-hydroxypentoxy)chromen-2-one
CID 130287251
(2R)-2-hydroxy-3-(2-oxochromen-7-yl)oxypropanal
CID 101223869
7-(4-methylhexan-3-yloxy)chromen-2-one
CID 71536673
(2-oxochromen-7-yl) (2-methyl-3-oxopentyl)sulfanylformate
CID 158068015
7-(3-hydroxyhexoxy)chromen-2-one
CID 102005167
7-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]chromen-2-one
CID 7565097
N-[(2S)-butan-2-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705066
7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
CID 163000554
(2-oxochromen-7-yl) butanoate
CID 781717
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one?
The IUPAC name of 7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one (CID 101085580) is 7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one.
What is the SMILES notation for 7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one?
The canonical SMILES for 7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one is CCC(=O)[C@@H](C)[C@@H](O)[C@@H](C)COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one?
The InChIKey is HBVCCKGFAVSLSA-IUUKEHGRSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-15(19)12(3)18(21)11(2)10-22-14-7-5-13-6-8-17(20)23-16(13)9-14/h5-9,11-12,18,21H,4,10H2,1-3H3/t11-,12+,18-/m0/s1.
What are the key properties of 7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one?
7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one has a molecular weight of 318.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one is sourced from PubChem (CID 101085580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).