[6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate

C16H18O6 — CID 163066126

IUPAC[6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1cc2oc(=O)ccc2cc1C[C@@H](O)C(C)(C)O
InChIInChI=1S/C16H18O6/c1-9(17)21-13-8-12-10(4-5-15(19)22-12)6-11(13)7-14(18)16(2,3)20/h4-6,8,14,18,20H,7H2,1-3H3/t14-/m1/s1
InChIKeyOPRXCJBCJIGNPA-CQSZACIVSA-N
MW306.31 g/mol
LogP1.39
Rot. Bonds4

About [6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate

[6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate (PubChem CID 163066126) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate
PubChem CID163066126
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1cc2oc(=O)ccc2cc1C[C@@H](O)C(C)(C)O
InChIInChI=1S/C16H18O6/c1-9(17)21-13-8-12-10(4-5-15(19)22-12)6-11(13)7-14(18)16(2,3)20/h4-6,8,14,18,20H,7H2,1-3H3/t14-/m1/s1
InChIKeyOPRXCJBCJIGNPA-CQSZACIVSA-N
XLogP1.39
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one
CID 101119214
6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one
CID 162970298
6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
CID 163027378
7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one
CID 26176668
6,7-diethylchromen-2-one
CID 90255356
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid
CID 88514719
[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate
CID 162864637
[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate
CID 23259941
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
CID 155292895
7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one
CID 162898481
(7-amino-2-oxochromen-3-yl) acetate
CID 141051304

Frequently Asked Questions

What is the IUPAC name of [6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate?
The IUPAC name of [6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate (CID 163066126) is [6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate?
The canonical SMILES for [6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate is CC(=O)Oc1cc2oc(=O)ccc2cc1C[C@@H](O)C(C)(C)O.
What is the InChIKey of [6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate?
The InChIKey is OPRXCJBCJIGNPA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18O6/c1-9(17)21-13-8-12-10(4-5-15(19)22-12)6-11(13)7-14(18)16(2,3)20/h4-6,8,14,18,20H,7H2,1-3H3/t14-/m1/s1.
What are the key properties of [6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate?
[6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate has a molecular weight of 306.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 163066126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).