3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one

C26H28O4 — CID 162909893

IUPAC3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3C2)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C26H28O4/c1-15(2)5-6-16-9-18(10-17-7-8-26(3,4)30-25(16)17)19-11-20-12-21(27)14-23(29)24(20)22(28)13-19/h5,7-10,12,14,19,27,29H,6,11,13H2,1-4H3
InChIKeyHQBQVBRNEMTVHN-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.70
Rot. Bonds3

About 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one

3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 162909893) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID162909893
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3C2)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C26H28O4/c1-15(2)5-6-16-9-18(10-17-7-8-26(3,4)30-25(16)17)19-11-20-12-21(27)14-23(29)24(20)22(28)13-19/h5,7-10,12,14,19,27,29H,6,11,13H2,1-4H3
InChIKeyHQBQVBRNEMTVHN-UHFFFAOYSA-N
XLogP5.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one (CID 162909893) is 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one is CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3C2)cc2c1OC(C)(C)C=C2.
What is the InChIKey of 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is HQBQVBRNEMTVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-15(2)5-6-16-9-18(10-17-7-8-26(3,4)30-25(16)17)19-11-20-12-21(27)14-23(29)24(20)22(28)13-19/h5,7-10,12,14,19,27,29H,6,11,13H2,1-4H3.
What are the key properties of 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one?
3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 404.51 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 162909893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).