(3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one

C25H28O5 — CID 162877175

IUPAC(3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
SMILESCC(C)=CCC/C(C)=C/Cc1cc([C@@H]2COc3cc(O)ccc3C2=O)c(O)cc1O
InChIInChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-8-17-11-20(23(28)13-22(17)27)21-14-30-24-12-18(26)9-10-19(24)25(21)29/h5,7,9-13,21,26-28H,4,6,8,14H2,1-3H3/b16-7+/t21-/m0/s1
InChIKeyHGFVLVLDRQUNFD-GSWGVQEBSA-N
MW408.49 g/mol
LogP5.40
Rot. Bonds6

About (3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one

(3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one (PubChem CID 162877175) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is (3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
PubChem CID162877175
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name(3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
SMILESCC(C)=CCC/C(C)=C/Cc1cc([C@@H]2COc3cc(O)ccc3C2=O)c(O)cc1O
InChIInChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-8-17-11-20(23(28)13-22(17)27)21-14-30-24-12-18(26)9-10-19(24)25(21)29/h5,7,9-13,21,26-28H,4,6,8,14H2,1-3H3/b16-7+/t21-/m0/s1
InChIKeyHGFVLVLDRQUNFD-GSWGVQEBSA-N
XLogP5.40
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 91110852
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 6440408
(3S)-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162884821
7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 163086665
(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
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 636604
(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 165367372
(2S)-2-(2,4-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 86765297
7-hydroxy-3-[2-hydroxy-4-(trideuteriomethoxy)phenyl]-2,3-dihydrochromen-4-one
CID 169447672
(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
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
CID 5365915

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of (3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one (CID 162877175) is (3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one is CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2COc3cc(O)ccc3C2=O)c(O)cc1O.
What is the InChIKey of (3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one?
The InChIKey is HGFVLVLDRQUNFD-GSWGVQEBSA-N. The full InChI is InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-8-17-11-20(23(28)13-22(17)27)21-14-30-24-12-18(26)9-10-19(24)25(21)29/h5,7,9-13,21,26-28H,4,6,8,14H2,1-3H3/b16-7+/t21-/m0/s1.
What are the key properties of (3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one?
(3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one has a molecular weight of 408.49 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162877175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).