7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one

C19H24O6 — CID 162898481

IUPAC7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one
SMILESC=C(CC[C@@H](O)C(C)(C)O)[C@H](O)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H24O6/c1-12(4-8-17(21)19(2,3)23)15(20)11-24-14-7-5-13-6-9-18(22)25-16(13)10-14/h5-7,9-10,15,17,20-21,23H,1,4,8,11H2,2-3H3/t15-,17-/m1/s1
InChIKeyGOOJJMAKBXRBIG-NVXWUHKLSA-N
MW348.40 g/mol
LogP2.00
Rot. Bonds8

About 7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one

7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one (PubChem CID 162898481) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one
PubChem CID162898481
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one
SMILESC=C(CC[C@@H](O)C(C)(C)O)[C@H](O)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H24O6/c1-12(4-8-17(21)19(2,3)23)15(20)11-24-14-7-5-13-6-9-18(22)25-16(13)10-14/h5-7,9-10,15,17,20-21,23H,1,4,8,11H2,2-3H3/t15-,17-/m1/s1
InChIKeyGOOJJMAKBXRBIG-NVXWUHKLSA-N
XLogP2.00
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one
CID 15463230
7-(2-hydroxypentoxy)chromen-2-one
CID 130287251
(2R)-2-hydroxy-3-(2-oxochromen-7-yl)oxypropanal
CID 101223869
7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
CID 162810605
7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one
CID 129316808
7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one
CID 125416430
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one
CID 101085580
7-(3-hydroxyhexoxy)chromen-2-one
CID 102005167
7-[2-hydroxy-3-methoxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)butoxy]chromen-2-one
CID 162976869
2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride
CID 167142962
7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one
CID 12066855

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one?
The IUPAC name of 7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one (CID 162898481) is 7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one.
What is the SMILES notation for 7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one?
The canonical SMILES for 7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one is C=C(CC[C@@H](O)C(C)(C)O)[C@H](O)COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one?
The InChIKey is GOOJJMAKBXRBIG-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H24O6/c1-12(4-8-17(21)19(2,3)23)15(20)11-24-14-7-5-13-6-9-18(22)25-16(13)10-14/h5-7,9-10,15,17,20-21,23H,1,4,8,11H2,2-3H3/t15-,17-/m1/s1.
What are the key properties of 7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one?
7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one has a molecular weight of 348.40 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one is sourced from PubChem (CID 162898481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).