4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one

C20H24O4 — CID 102020122

IUPAC4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one
SMILESC=C[C@](C)(CC(O)C=C(C)C)c1c(O)c2c(C)cccc2oc1=O
InChIInChI=1S/C20H24O4/c1-6-20(5,11-14(21)10-12(2)3)17-18(22)16-13(4)8-7-9-15(16)24-19(17)23/h6-10,14,21-22H,1,11H2,2-5H3/t14?,20-/m1/s1
InChIKeyVHSBOVOAIOZFLG-YBMSBYLISA-N
MW328.41 g/mol
LogP3.97
Rot. Bonds5

About 4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one

4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one (PubChem CID 102020122) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one
PubChem CID102020122
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one
SMILESC=C[C@](C)(CC(O)C=C(C)C)c1c(O)c2c(C)cccc2oc1=O
InChIInChI=1S/C20H24O4/c1-6-20(5,11-14(21)10-12(2)3)17-18(22)16-13(4)8-7-9-15(16)24-19(17)23/h6-10,14,21-22H,1,11H2,2-5H3/t14?,20-/m1/s1
InChIKeyVHSBOVOAIOZFLG-YBMSBYLISA-N
XLogP3.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one?
The IUPAC name of 4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one (CID 102020122) is 4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one is C=C[C@](C)(CC(O)C=C(C)C)c1c(O)c2c(C)cccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one?
The InChIKey is VHSBOVOAIOZFLG-YBMSBYLISA-N. The full InChI is InChI=1S/C20H24O4/c1-6-20(5,11-14(21)10-12(2)3)17-18(22)16-13(4)8-7-9-15(16)24-19(17)23/h6-10,14,21-22H,1,11H2,2-5H3/t14?,20-/m1/s1.
What are the key properties of 4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one?
4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one has a molecular weight of 328.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3S)-5-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]-5-methylchromen-2-one is sourced from PubChem (CID 102020122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).