[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate

C34H26O4 — CID 102128962

IUPAC[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2cc3ccccc3cc2c1)[C@H](C)OC(=O)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C34H26O4/c1-21(37-33(35)29-13-11-27-15-23-7-3-5-9-25(23)17-31(27)19-29)22(2)38-34(36)30-14-12-28-16-24-8-4-6-10-26(24)18-32(28)20-30/h3-22H,1-2H3/t21-,22-/m0/s1
InChIKeyKOWNKFJKSCVSMG-VXKWHMMOSA-N
MW498.58 g/mol
LogP8.09
Rot. Bonds5

About [(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate

[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate (PubChem CID 102128962) has the molecular formula C34H26O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is [(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate
PubChem CID102128962
Molecular FormulaC34H26O4
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2cc3ccccc3cc2c1)[C@H](C)OC(=O)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C34H26O4/c1-21(37-33(35)29-13-11-27-15-23-7-3-5-9-25(23)17-31(27)19-29)22(2)38-34(36)30-14-12-28-16-24-8-4-6-10-26(24)18-32(28)20-30/h3-22H,1-2H3/t21-,22-/m0/s1
InChIKeyKOWNKFJKSCVSMG-VXKWHMMOSA-N
XLogP8.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-phenylethyl naphthalene-2-carboxylate
CID 13356574
1,1,1-trifluoropropan-2-yl naphthalene-2-carboxylate
CID 118258856
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131
ethane;methyl naphthalene-2-carboxylate
CID 143895262
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698066
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823
[(1R)-1-phenylethyl] 6-hydroxynaphthalene-2-carboxylate
CID 20724517
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 26202065
hexacene-2-carboxylic acid
CID 87430666
dipropan-2-yl 3-hydroxynaphthalene-2,7-dicarboxylate
CID 21191991
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate
CID 19746975

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate?
The IUPAC name of [(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate (CID 102128962) is [(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate.
What is the SMILES notation for [(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate?
The canonical SMILES for [(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate is C[C@H](OC(=O)c1ccc2cc3ccccc3cc2c1)[C@H](C)OC(=O)c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of [(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate?
The InChIKey is KOWNKFJKSCVSMG-VXKWHMMOSA-N. The full InChI is InChI=1S/C34H26O4/c1-21(37-33(35)29-13-11-27-15-23-7-3-5-9-25(23)17-31(27)19-29)22(2)38-34(36)30-14-12-28-16-24-8-4-6-10-26(24)18-32(28)20-30/h3-22H,1-2H3/t21-,22-/m0/s1.
What are the key properties of [(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate?
[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate is sourced from PubChem (CID 102128962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).