5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one

C16H18O5 — CID 163020135

IUPAC5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one
SMILESC=C(C)[C@@H](O)Cc1c(OC)cc(O)c2c(=O)cc(C)oc12
InChIInChI=1S/C16H18O5/c1-8(2)11(17)6-10-14(20-4)7-13(19)15-12(18)5-9(3)21-16(10)15/h5,7,11,17,19H,1,6H2,2-4H3/t11-/m0/s1
InChIKeyHPHRKLAQYUCXBZ-NSHDSACASA-N
MW290.32 g/mol
LogP2.30
Rot. Bonds4

About 5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one

5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one (PubChem CID 163020135) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one.

Molecular Properties

Compound Name5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one
PubChem CID163020135
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one
SMILESC=C(C)[C@@H](O)Cc1c(OC)cc(O)c2c(=O)cc(C)oc12
InChIInChI=1S/C16H18O5/c1-8(2)11(17)6-10-14(20-4)7-13(19)15-12(18)5-9(3)21-16(10)15/h5,7,11,17,19H,1,6H2,2-4H3/t11-/m0/s1
InChIKeyHPHRKLAQYUCXBZ-NSHDSACASA-N
XLogP2.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.30
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 5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one?
The IUPAC name of 5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one (CID 163020135) is 5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one.
What is the SMILES notation for 5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one?
The canonical SMILES for 5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one is C=C(C)[C@@H](O)Cc1c(OC)cc(O)c2c(=O)cc(C)oc12.
What is the InChIKey of 5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one?
The InChIKey is HPHRKLAQYUCXBZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H18O5/c1-8(2)11(17)6-10-14(20-4)7-13(19)15-12(18)5-9(3)21-16(10)15/h5,7,11,17,19H,1,6H2,2-4H3/t11-/m0/s1.
What are the key properties of 5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one?
5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one has a molecular weight of 290.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one is sourced from PubChem (CID 163020135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).