(2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one

C25H26O6 — CID 163014265

IUPAC(2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILESCC(C)=CCc1cc(-c2coc3cc4c(c(O)c3c2=O)C[C@@H](C(C)(C)O)O4)ccc1O
InChIInChI=1S/C25H26O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)17-12-30-20-11-19-16(23(27)22(20)24(17)28)10-21(31-19)25(3,4)29/h5,7-9,11-12,21,26-27,29H,6,10H2,1-4H3/t21-/m0/s1
InChIKeySTWKZOLIYPDQRJ-NRFANRHFSA-N
MW422.48 g/mol
LogP4.45
Rot. Bonds4

About (2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one

(2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one (PubChem CID 163014265) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
PubChem CID163014265
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name(2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILESCC(C)=CCc1cc(-c2coc3cc4c(c(O)c3c2=O)C[C@@H](C(C)(C)O)O4)ccc1O
InChIInChI=1S/C25H26O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)17-12-30-20-11-19-16(23(27)22(20)24(17)28)10-21(31-19)25(3,4)29/h5,7-9,11-12,21,26-27,29H,6,10H2,1-4H3/t21-/m0/s1
InChIKeySTWKZOLIYPDQRJ-NRFANRHFSA-N
XLogP4.45
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one?
The IUPAC name of (2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one (CID 163014265) is (2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one.
What is the SMILES notation for (2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one?
The canonical SMILES for (2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one is CC(C)=CCc1cc(-c2coc3cc4c(c(O)c3c2=O)C[C@@H](C(C)(C)O)O4)ccc1O.
What is the InChIKey of (2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one?
The InChIKey is STWKZOLIYPDQRJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)17-12-30-20-11-19-16(23(27)22(20)24(17)28)10-21(31-19)25(3,4)29/h5,7-9,11-12,21,26-27,29H,6,10H2,1-4H3/t21-/m0/s1.
What are the key properties of (2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one?
(2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one has a molecular weight of 422.48 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one is sourced from PubChem (CID 163014265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).