[5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol

C22H20O3 — CID 156522181

IUPAC[5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol
SMILESOCc1ccccc1C1=CCC(c2ccc3c(c2)C=CC3C(O)O)=C1
InChIInChI=1S/C22H20O3/c23-13-18-3-1-2-4-19(18)16-6-5-14(11-16)15-7-9-20-17(12-15)8-10-21(20)22(24)25/h1-4,6-12,21-25H,5,13H2
InChIKeyOJQPWGQRDSYRLA-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.47
Rot. Bonds4

About [5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol

[5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol (PubChem CID 156522181) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol.

Molecular Properties

Compound Name[5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol
PubChem CID156522181
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name[5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol
SMILESOCc1ccccc1C1=CCC(c2ccc3c(c2)C=CC3C(O)O)=C1
InChIInChI=1S/C22H20O3/c23-13-18-3-1-2-4-19(18)16-6-5-14(11-16)15-7-9-20-17(12-15)8-10-21(20)22(24)25/h1-4,6-12,21-25H,5,13H2
InChIKeyOJQPWGQRDSYRLA-UHFFFAOYSA-N
XLogP3.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol?
The IUPAC name of [5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol (CID 156522181) is [5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol.
What is the SMILES notation for [5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol?
The canonical SMILES for [5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol is OCc1ccccc1C1=CCC(c2ccc3c(c2)C=CC3C(O)O)=C1.
What is the InChIKey of [5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol?
The InChIKey is OJQPWGQRDSYRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3/c23-13-18-3-1-2-4-19(18)16-6-5-14(11-16)15-7-9-20-17(12-15)8-10-21(20)22(24)25/h1-4,6-12,21-25H,5,13H2.
What are the key properties of [5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol?
[5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol has a molecular weight of 332.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-(hydroxymethyl)phenyl]cyclopenta-1,3-dien-1-yl]-1H-inden-1-yl]methanediol is sourced from PubChem (CID 156522181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).