(E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one

C25H26O5 — CID 162925583

IUPAC(E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILESC=C(C)[C@@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccc3c(c2)C=CC(C)(C)O3)c1O
InChIInChI=1S/C25H26O5/c1-15(2)22(28)14-19-21(27)9-7-18(24(19)29)20(26)8-5-16-6-10-23-17(13-16)11-12-25(3,4)30-23/h5-13,22,27-29H,1,14H2,2-4H3/b8-5+/t22-/m0/s1
InChIKeyIPBCKEVUQOQGHF-PABBZOGXSA-N
MW406.48 g/mol
LogP4.66
Rot. Bonds6

About (E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one

(E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one (PubChem CID 162925583) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
PubChem CID162925583
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name(E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILESC=C(C)[C@@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccc3c(c2)C=CC(C)(C)O3)c1O
InChIInChI=1S/C25H26O5/c1-15(2)22(28)14-19-21(27)9-7-18(24(19)29)20(26)8-5-16-6-10-23-17(13-16)11-12-25(3,4)30-23/h5-13,22,27-29H,1,14H2,2-4H3/b8-5+/t22-/m0/s1
InChIKeyIPBCKEVUQOQGHF-PABBZOGXSA-N
XLogP4.66
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925584
1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 85300645
(E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one
CID 155520011
1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 163049010
(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid
CID 10513634
(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 71544850
(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 15293188
1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 163043999
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 66571956
(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 118057441
(E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 101405590
4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde
CID 71545493

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one (CID 162925583) is (E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one is C=C(C)[C@@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccc3c(c2)C=CC(C)(C)O3)c1O.
What is the InChIKey of (E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The InChIKey is IPBCKEVUQOQGHF-PABBZOGXSA-N. The full InChI is InChI=1S/C25H26O5/c1-15(2)22(28)14-19-21(27)9-7-18(24(19)29)20(26)8-5-16-6-10-23-17(13-16)11-12-25(3,4)30-23/h5-13,22,27-29H,1,14H2,2-4H3/b8-5+/t22-/m0/s1.
What are the key properties of (E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one?
(E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one has a molecular weight of 406.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one is sourced from PubChem (CID 162925583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).