(2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C25H28O4 — CID 21147598

IUPAC(2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESC/C=C/C(C)c1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIInChI=1S/C25H28O4/c1-5-6-16(4)20-13-17(8-11-22(20)27)24-14-23(28)19-10-12-21(26)18(25(19)29-24)9-7-15(2)3/h5-8,10-13,16,24,26-27H,9,14H2,1-4H3/b6-5+/t16?,24-/m0/s1
InChIKeyRHYMLWGLBJTFDE-SHXVAEGNSA-N
MW392.50 g/mol
LogP5.99
Rot. Bonds5

About (2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

(2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 21147598) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID21147598
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name(2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESC/C=C/C(C)c1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIInChI=1S/C25H28O4/c1-5-6-16(4)20-13-17(8-11-22(20)27)24-14-23(28)19-10-12-21(26)18(25(19)29-24)9-7-15(2)3/h5-8,10-13,16,24,26-27H,9,14H2,1-4H3/b6-5+/t16?,24-/m0/s1
InChIKeyRHYMLWGLBJTFDE-SHXVAEGNSA-N
XLogP5.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.99
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 (2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 21147598) is (2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is C/C=C/C(C)c1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O.
What is the InChIKey of (2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is RHYMLWGLBJTFDE-SHXVAEGNSA-N. The full InChI is InChI=1S/C25H28O4/c1-5-6-16(4)20-13-17(8-11-22(20)27)24-14-23(28)19-10-12-21(26)18(25(19)29-24)9-7-15(2)3/h5-8,10-13,16,24,26-27H,9,14H2,1-4H3/b6-5+/t16?,24-/m0/s1.
What are the key properties of (2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
(2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 392.50 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 21147598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).