[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate

C23H26O7 — CID 54034628

IUPAC[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate
SMILESCC(=O)Oc1c(OCC=C(C)CCC=C(C)C)c2c(OC(C)=O)cccc2oc1=O
InChIInChI=1S/C23H26O7/c1-14(2)8-6-9-15(3)12-13-27-21-20-18(28-16(4)24)10-7-11-19(20)30-23(26)22(21)29-17(5)25/h7-8,10-12H,6,9,13H2,1-5H3
InChIKeyLIAOJAIEZHSDMT-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.72
Rot. Bonds8

About [3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate

[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate (PubChem CID 54034628) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is [3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate
PubChem CID54034628
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate
SMILESCC(=O)Oc1c(OCC=C(C)CCC=C(C)C)c2c(OC(C)=O)cccc2oc1=O
InChIInChI=1S/C23H26O7/c1-14(2)8-6-9-15(3)12-13-27-21-20-18(28-16(4)24)10-7-11-19(20)30-23(26)22(21)29-17(5)25/h7-8,10-12H,6,9,13H2,1-5H3
InChIKeyLIAOJAIEZHSDMT-UHFFFAOYSA-N
XLogP4.72
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
CID 54404191
[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
CID 19929711
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
CID 22854217
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 19929976
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54732108
4-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-propan-2-yloxychromen-2-one
CID 54572271
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
CID 19929668
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate
CID 19928824
[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
CID 54151159
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate?
The IUPAC name of [3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate (CID 54034628) is [3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate.
What is the SMILES notation for [3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate?
The canonical SMILES for [3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate is CC(=O)Oc1c(OCC=C(C)CCC=C(C)C)c2c(OC(C)=O)cccc2oc1=O.
What is the InChIKey of [3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate?
The InChIKey is LIAOJAIEZHSDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O7/c1-14(2)8-6-9-15(3)12-13-27-21-20-18(28-16(4)24)10-7-11-19(20)30-23(26)22(21)29-17(5)25/h7-8,10-12H,6,9,13H2,1-5H3.
What are the key properties of [3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate?
[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate has a molecular weight of 414.45 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate is sourced from PubChem (CID 54034628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).