2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde

C25H28O6 — CID 162815240

IUPAC2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILESCC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc(OC[C@@H]2OC2(C)C)c1O
InChIInChI=1S/C25H28O6/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(29)17-10-15(3)11-20(23(17)28)30-13-21-25(4,5)31-21/h6,8-12,21,27-28H,7,13H2,1-5H3/t21-/m0/s1
InChIKeyYYVUTTJWDVICKP-NRFANRHFSA-N
MW424.49 g/mol
LogP4.51
Rot. Bonds8

About 2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde

2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde (PubChem CID 162815240) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde.

Molecular Properties

Compound Name2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
PubChem CID162815240
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILESCC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc(OC[C@@H]2OC2(C)C)c1O
InChIInChI=1S/C25H28O6/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(29)17-10-15(3)11-20(23(17)28)30-13-21-25(4,5)31-21/h6,8-12,21,27-28H,7,13H2,1-5H3/t21-/m0/s1
InChIKeyYYVUTTJWDVICKP-NRFANRHFSA-N
XLogP4.51
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-[2-hydroxy-5-methyl-3-(3-methylbut-2-enoxy)benzoyl]benzaldehyde
CID 139590734
2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde
CID 24854386
(6R)-1,10-dihydroxy-6-methoxy-8-methyl-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one
CID 132850854
4-methoxy-2-(3-methylbut-2-enyl)phenol
CID 11819902
2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
CID 6434324
4-(methoxymethoxy)-3-(3-methylbut-2-enyl)benzaldehyde
CID 14559752
(E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 101433518
2-[(E)-hept-5-enyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
CID 14355116
3-ethoxy-6-hydroxy-2-methoxybenzaldehyde
CID 134891938
(2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
CID 139590199
6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
CID 142737381
N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 54707155

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The IUPAC name of 2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde (CID 162815240) is 2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde.
What is the SMILES notation for 2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The canonical SMILES for 2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde is CC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc(OC[C@@H]2OC2(C)C)c1O.
What is the InChIKey of 2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The InChIKey is YYVUTTJWDVICKP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28O6/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(29)17-10-15(3)11-20(23(17)28)30-13-21-25(4,5)31-21/h6,8-12,21,27-28H,7,13H2,1-5H3/t21-/m0/s1.
What are the key properties of 2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde has a molecular weight of 424.49 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde is sourced from PubChem (CID 162815240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).