7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one

C15H12O6 — CID 163005963

IUPAC7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1[C@H]1OC(=O)[C@@]2(C)O[C@@H]12
InChIInChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13+,15+/m1/s1
InChIKeyVIORQNDMAWQQCV-IPYPFGDCSA-N
MW288.26 g/mol
LogP1.56
Rot. Bonds2

About 7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one

7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one (PubChem CID 163005963) has the molecular formula C15H12O6 and a molecular weight of 288.26 g/mol. Its IUPAC name is 7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one
PubChem CID163005963
Molecular FormulaC15H12O6
Molecular Weight288.26 g/mol
Exact Mass288.06
IUPAC Name7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1[C@H]1OC(=O)[C@@]2(C)O[C@@H]12
InChIInChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13+,15+/m1/s1
InChIKeyVIORQNDMAWQQCV-IPYPFGDCSA-N
XLogP1.56
TPSA78.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one
CID 24851471
6-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-7-methoxychromen-2-one
CID 14100974
6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one
CID 163036838
6,7-dimethoxychromen-2-one
CID 159563577
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
3-methoxyfuro[3,2-g]chromen-7-one
CID 12896811
7-methoxy-6-nitrochromen-2-one
CID 10656586
2,5-dihydroxy-4-methoxybenzaldehyde;6-hydroxy-7-methoxychromen-2-one
CID 160954791
(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate
CID 163085757
7-hydroxychromen-2-one;7-hydroxy-6-methoxychromen-2-one
CID 158863716
6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one
CID 12073785
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
CID 155292895

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one?
The IUPAC name of 7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one (CID 163005963) is 7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one.
What is the SMILES notation for 7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one?
The canonical SMILES for 7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one is COc1cc2oc(=O)ccc2cc1[C@H]1OC(=O)[C@@]2(C)O[C@@H]12.
What is the InChIKey of 7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one?
The InChIKey is VIORQNDMAWQQCV-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13+,15+/m1/s1.
What are the key properties of 7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one?
7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one has a molecular weight of 288.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one is sourced from PubChem (CID 163005963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).