3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

C25H30O7 — CID 74957395

IUPAC3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESCC(=CCc1c(O)ccc(C2COc3cc(O)cc(O)c3C2=O)c1O)CCCC(C)(C)O
InChIInChI=1S/C25H30O7/c1-14(5-4-10-25(2,3)31)6-7-17-19(27)9-8-16(23(17)29)18-13-32-21-12-15(26)11-20(28)22(21)24(18)30/h6,8-9,11-12,18,26-29,31H,4-5,7,10,13H2,1-3H3
InChIKeyMFAXFSSSKGTNQR-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.30
Rot. Bonds7

About 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 74957395) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID74957395
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESCC(=CCc1c(O)ccc(C2COc3cc(O)cc(O)c3C2=O)c1O)CCCC(C)(C)O
InChIInChI=1S/C25H30O7/c1-14(5-4-10-25(2,3)31)6-7-17-19(27)9-8-16(23(17)29)18-13-32-21-12-15(26)11-20(28)22(21)24(18)30/h6,8-9,11-12,18,26-29,31H,4-5,7,10,13H2,1-3H3
InChIKeyMFAXFSSSKGTNQR-UHFFFAOYSA-N
XLogP4.30
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2,4-dihydroxy-3-methoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 162857311
(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163104518
(2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 15233693
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one
CID 74326242
(2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one
CID 123289152
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one
CID 141443481
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 636604
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 46232310
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 121492660
5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one
CID 162994604
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 26213316
3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one
CID 162974349

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one (CID 74957395) is 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one is CC(=CCc1c(O)ccc(C2COc3cc(O)cc(O)c3C2=O)c1O)CCCC(C)(C)O.
What is the InChIKey of 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is MFAXFSSSKGTNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7/c1-14(5-4-10-25(2,3)31)6-7-17-19(27)9-8-16(23(17)29)18-13-32-21-12-15(26)11-20(28)22(21)24(18)30/h6,8-9,11-12,18,26-29,31H,4-5,7,10,13H2,1-3H3.
What are the key properties of 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 442.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 74957395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).