1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one

C26H26O4 — CID 67581756

IUPAC1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one
SMILESCOC(CCCCC1c2cccc(O)c2C(=O)c2c(O)cccc21)c1ccccc1
InChIInChI=1S/C26H26O4/c1-30-23(17-9-3-2-4-10-17)16-6-5-11-18-19-12-7-14-21(27)24(19)26(29)25-20(18)13-8-15-22(25)28/h2-4,7-10,12-15,18,23,27-28H,5-6,11,16H2,1H3
InChIKeyMPTLVZIRWSZQAH-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.72
Rot. Bonds7

About 1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one

1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one (PubChem CID 67581756) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one
PubChem CID67581756
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one
SMILESCOC(CCCCC1c2cccc(O)c2C(=O)c2c(O)cccc21)c1ccccc1
InChIInChI=1S/C26H26O4/c1-30-23(17-9-3-2-4-10-17)16-6-5-11-18-19-12-7-14-21(27)24(19)26(29)25-20(18)13-8-15-22(25)28/h2-4,7-10,12-15,18,23,27-28H,5-6,11,16H2,1H3
InChIKeyMPTLVZIRWSZQAH-UHFFFAOYSA-N
XLogP5.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one?
The IUPAC name of 1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one (CID 67581756) is 1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one.
What is the SMILES notation for 1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one?
The canonical SMILES for 1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one is COC(CCCCC1c2cccc(O)c2C(=O)c2c(O)cccc21)c1ccccc1.
What is the InChIKey of 1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one?
The InChIKey is MPTLVZIRWSZQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-30-23(17-9-3-2-4-10-17)16-6-5-11-18-19-12-7-14-21(27)24(19)26(29)25-20(18)13-8-15-22(25)28/h2-4,7-10,12-15,18,23,27-28H,5-6,11,16H2,1H3.
What are the key properties of 1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one?
1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one has a molecular weight of 402.49 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one is sourced from PubChem (CID 67581756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).