2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione

C34H36O4 — CID 11533552

IUPAC2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione
SMILESO=C1CCC(=O)C1c1ccc2cc(-c3ccc(CC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C34H36O4/c35-19-29(36)14-27-5-3-26(15-30(27)34-16-20-9-21(17-34)11-22(10-20)18-34)24-1-2-25-13-28(6-4-23(25)12-24)33-31(37)7-8-32(33)38/h1-6,12-13,15,20-22,29,33,35-36H,7-11,14,16-19H2
InChIKeyDCSIAJMWUVNROT-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.89
Rot. Bonds6

About 2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione

2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione (PubChem CID 11533552) has the molecular formula C34H36O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione
PubChem CID11533552
Molecular FormulaC34H36O4
Molecular Weight508.66 g/mol
Exact Mass508.26
IUPAC Name2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione
SMILESO=C1CCC(=O)C1c1ccc2cc(-c3ccc(CC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C34H36O4/c35-19-29(36)14-27-5-3-26(15-30(27)34-16-20-9-21(17-34)11-22(10-20)18-34)24-1-2-25-13-28(6-4-23(25)12-24)33-31(37)7-8-32(33)38/h1-6,12-13,15,20-22,29,33,35-36H,7-11,14,16-19H2
InChIKeyDCSIAJMWUVNROT-UHFFFAOYSA-N
XLogP5.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione?
The IUPAC name of 2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione (CID 11533552) is 2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione.
What is the SMILES notation for 2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione?
The canonical SMILES for 2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione is O=C1CCC(=O)C1c1ccc2cc(-c3ccc(CC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of 2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione?
The InChIKey is DCSIAJMWUVNROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O4/c35-19-29(36)14-27-5-3-26(15-30(27)34-16-20-9-21(17-34)11-22(10-20)18-34)24-1-2-25-13-28(6-4-23(25)12-24)33-31(37)7-8-32(33)38/h1-6,12-13,15,20-22,29,33,35-36H,7-11,14,16-19H2.
What are the key properties of 2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione?
2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione has a molecular weight of 508.66 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(1-adamantyl)-4-(2,3-dihydroxypropyl)phenyl]naphthalen-2-yl]cyclopentane-1,3-dione is sourced from PubChem (CID 11533552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).