1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione

C20H18O4 — CID 163038939

IUPAC1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
SMILESO=C1CC2C(c3ccc(O)cc3)C(=O)CC2C1c1ccc(O)cc1
InChIInChI=1S/C20H18O4/c21-13-5-1-11(2-6-13)19-15-9-18(24)20(16(15)10-17(19)23)12-3-7-14(22)8-4-12/h1-8,15-16,19-22H,9-10H2
InChIKeyOQFYSXOKUCVHQD-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.14
Rot. Bonds2

About 1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione

1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione (PubChem CID 163038939) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione.

Molecular Properties

Compound Name1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
PubChem CID163038939
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
SMILESO=C1CC2C(c3ccc(O)cc3)C(=O)CC2C1c1ccc(O)cc1
InChIInChI=1S/C20H18O4/c21-13-5-1-11(2-6-13)19-15-9-18(24)20(16(15)10-17(19)23)12-3-7-14(22)8-4-12/h1-8,15-16,19-22H,9-10H2
InChIKeyOQFYSXOKUCVHQD-UHFFFAOYSA-N
XLogP3.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxyphenyl)cyclopentane-1,3-dione
CID 163536929
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(4R)-4-(4-hydroxyphenyl)cyclopent-2-en-1-one
CID 134966917
2-(4-hydroxyphenyl)cyclohexan-1-one
CID 14548752
4-(2-methylidenecyclopropyl)phenol
CID 163485909
4-(1,3-dioxetan-2-yl)phenol
CID 57167752
5-(4-hydroxyphenyl)-1,2-oxazolidin-3-one
CID 105437865
(2Z,6Z)-4-(4-hydroxyphenyl)-2,6-bis[(4-hydroxyphenyl)methylidene]cyclohexan-1-one
CID 177391216
2-(4-hydroxyphenyl)cyclopropane-1-carbaldehyde
CID 75532034
6-(4-hydroxyphenyl)piperidine-2,4-dione
CID 83819813
5-(4-hydroxyphenyl)imidazolidine-2,4-dione
CID 159859205

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The IUPAC name of 1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione (CID 163038939) is 1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione.
What is the SMILES notation for 1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The canonical SMILES for 1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione is O=C1CC2C(c3ccc(O)cc3)C(=O)CC2C1c1ccc(O)cc1.
What is the InChIKey of 1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The InChIKey is OQFYSXOKUCVHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c21-13-5-1-11(2-6-13)19-15-9-18(24)20(16(15)10-17(19)23)12-3-7-14(22)8-4-12/h1-8,15-16,19-22H,9-10H2.
What are the key properties of 1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione has a molecular weight of 322.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione is sourced from PubChem (CID 163038939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).