(2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one

C25H28O5 — CID 155554871

IUPAC(2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)c2c(c1O)OC(C)(C)CC2
InChIInChI=1S/C25H28O5/c1-14(2)5-6-15-11-19(17-9-10-25(3,4)30-24(17)23(15)28)22-13-20(27)18-8-7-16(26)12-21(18)29-22/h5,7-8,11-12,22,26,28H,6,9-10,13H2,1-4H3/t22-/m0/s1
InChIKeyUWAWVAHPYGNHGG-QFIPXVFZSA-N
MW408.49 g/mol
LogP5.42
Rot. Bonds3

About (2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one

(2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one (PubChem CID 155554871) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is (2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one
PubChem CID155554871
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name(2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)c2c(c1O)OC(C)(C)CC2
InChIInChI=1S/C25H28O5/c1-14(2)5-6-15-11-19(17-9-10-25(3,4)30-24(17)23(15)28)22-13-20(27)18-8-7-16(26)12-21(18)29-22/h5,7-8,11-12,22,26,28H,6,9-10,13H2,1-4H3/t22-/m0/s1
InChIKeyUWAWVAHPYGNHGG-QFIPXVFZSA-N
XLogP5.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one (CID 155554871) is (2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one is CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)c2c(c1O)OC(C)(C)CC2.
What is the InChIKey of (2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one?
The InChIKey is UWAWVAHPYGNHGG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28O5/c1-14(2)5-6-15-11-19(17-9-10-25(3,4)30-24(17)23(15)28)22-13-20(27)18-8-7-16(26)12-21(18)29-22/h5,7-8,11-12,22,26,28H,6,9-10,13H2,1-4H3/t22-/m0/s1.
What are the key properties of (2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one?
(2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one has a molecular weight of 408.49 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 155554871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).