2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde

C16H16O5 — CID 136659355

IUPAC2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde
SMILESC=c1c(OC)c(O)c2c(C=O)c(O)cc(=C(C)C)c2c1O
InChIInChI=1S/C16H16O5/c1-7(2)9-5-11(18)10(6-17)13-12(9)14(19)8(3)16(21-4)15(13)20/h5-6,18-20H,3H2,1-2,4H3
InChIKeyKEWGWGFVOIGCJF-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.38
Rot. Bonds2

About 2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde

2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde (PubChem CID 136659355) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde
PubChem CID136659355
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde
SMILESC=c1c(OC)c(O)c2c(C=O)c(O)cc(=C(C)C)c2c1O
InChIInChI=1S/C16H16O5/c1-7(2)9-5-11(18)10(6-17)13-12(9)14(19)8(3)16(21-4)15(13)20/h5-6,18-20H,3H2,1-2,4H3
InChIKeyKEWGWGFVOIGCJF-UHFFFAOYSA-N
XLogP1.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde?
The IUPAC name of 2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde (CID 136659355) is 2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde.
What is the SMILES notation for 2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde?
The canonical SMILES for 2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde is C=c1c(OC)c(O)c2c(C=O)c(O)cc(=C(C)C)c2c1O.
What is the InChIKey of 2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde?
The InChIKey is KEWGWGFVOIGCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-7(2)9-5-11(18)10(6-17)13-12(9)14(19)8(3)16(21-4)15(13)20/h5-6,18-20H,3H2,1-2,4H3.
What are the key properties of 2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde?
2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde has a molecular weight of 288.30 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-trihydroxy-7-methoxy-6-methylidene-4-propan-2-ylidenenaphthalene-1-carbaldehyde is sourced from PubChem (CID 136659355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).