4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one

C15H18O5 — CID 101242508

IUPAC4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one
SMILESCCC/C=C/C1OC(=O)c2c(OC)ccc(O)c2C1O
InChIInChI=1S/C15H18O5/c1-3-4-5-6-11-14(17)12-9(16)7-8-10(19-2)13(12)15(18)20-11/h5-8,11,14,16-17H,3-4H2,1-2H3/b6-5+
InChIKeyBRCXPKSITYYAJE-AATRIKPKSA-N
MW278.30 g/mol
LogP2.33
Rot. Bonds4

About 4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one

4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one (PubChem CID 101242508) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one
PubChem CID101242508
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one
SMILESCCC/C=C/C1OC(=O)c2c(OC)ccc(O)c2C1O
InChIInChI=1S/C15H18O5/c1-3-4-5-6-11-14(17)12-9(16)7-8-10(19-2)13(12)15(18)20-11/h5-8,11,14,16-17H,3-4H2,1-2H3/b6-5+
InChIKeyBRCXPKSITYYAJE-AATRIKPKSA-N
XLogP2.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.33
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 4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one (CID 101242508) is 4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one is CCC/C=C/C1OC(=O)c2c(OC)ccc(O)c2C1O.
What is the InChIKey of 4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one?
The InChIKey is BRCXPKSITYYAJE-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-4-5-6-11-14(17)12-9(16)7-8-10(19-2)13(12)15(18)20-11/h5-8,11,14,16-17H,3-4H2,1-2H3/b6-5+.
What are the key properties of 4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one?
4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one has a molecular weight of 278.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 101242508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).