(3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C25H28O4 — CID 162874915

IUPAC(3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1c(O)ccc2c1OC[C@@H](c1ccc3c(c1)CCC(C)(C)O3)C2=O
InChIInChI=1S/C25H28O4/c1-15(2)5-7-18-21(26)9-8-19-23(27)20(14-28-24(18)19)16-6-10-22-17(13-16)11-12-25(3,4)29-22/h5-6,8-10,13,20,26H,7,11-12,14H2,1-4H3/t20-/m0/s1
InChIKeyHETCKKYUTJYCJF-FQEVSTJZSA-N
MW392.50 g/mol
LogP5.36
Rot. Bonds3

About (3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

(3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 162874915) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID162874915
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name(3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1c(O)ccc2c1OC[C@@H](c1ccc3c(c1)CCC(C)(C)O3)C2=O
InChIInChI=1S/C25H28O4/c1-15(2)5-7-18-21(26)9-8-19-23(27)20(14-28-24(18)19)16-6-10-22-17(13-16)11-12-25(3,4)29-22/h5-6,8-10,13,20,26H,7,11-12,14H2,1-4H3/t20-/m0/s1
InChIKeyHETCKKYUTJYCJF-FQEVSTJZSA-N
XLogP5.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 56681260
(8S)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
CID 42608002
8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
CID 12049757
(7S)-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163052383
3-[3-(3-methylbut-2-enyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]-7-[(2-methylpropan-2-yl)oxy]-2,3-dihydrochromen-4-one
CID 164940278
(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
3-(3,4-dihydroxyphenyl)-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one
CID 70966351
(3S)-5,7-dihydroxy-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163060831
(2R)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
CID 100967920
9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
CID 4303568
2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 11616795
7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 11567425

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 162874915) is (3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is CC(C)=CCc1c(O)ccc2c1OC[C@@H](c1ccc3c(c1)CCC(C)(C)O3)C2=O.
What is the InChIKey of (3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is HETCKKYUTJYCJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28O4/c1-15(2)5-7-18-21(26)9-8-19-23(27)20(14-28-24(18)19)16-6-10-22-17(13-16)11-12-25(3,4)29-22/h5-6,8-10,13,20,26H,7,11-12,14H2,1-4H3/t20-/m0/s1.
What are the key properties of (3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
(3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 392.50 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162874915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).