diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate

C24H26O4 — CID 68743342

IUPACdiphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
SMILESO=C(Oc1ccccc1)C1(C(=O)Oc2ccccc2)CCCC2CCCCC21
InChIInChI=1S/C24H26O4/c25-22(27-19-12-3-1-4-13-19)24(23(26)28-20-14-5-2-6-15-20)17-9-11-18-10-7-8-16-21(18)24/h1-6,12-15,18,21H,7-11,16-17H2
InChIKeyHKINHWGPQFDPJM-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.17
Rot. Bonds4

About diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate

diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate (PubChem CID 68743342) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate.

Molecular Properties

Compound Namediphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
PubChem CID68743342
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Namediphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
SMILESO=C(Oc1ccccc1)C1(C(=O)Oc2ccccc2)CCCC2CCCCC21
InChIInChI=1S/C24H26O4/c25-22(27-19-12-3-1-4-13-19)24(23(26)28-20-14-5-2-6-15-20)17-9-11-18-10-7-8-16-21(18)24/h1-6,12-15,18,21H,7-11,16-17H2
InChIKeyHKINHWGPQFDPJM-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate?
The IUPAC name of diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate (CID 68743342) is diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate.
What is the SMILES notation for diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate?
The canonical SMILES for diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate is O=C(Oc1ccccc1)C1(C(=O)Oc2ccccc2)CCCC2CCCCC21.
What is the InChIKey of diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate?
The InChIKey is HKINHWGPQFDPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c25-22(27-19-12-3-1-4-13-19)24(23(26)28-20-14-5-2-6-15-20)17-9-11-18-10-7-8-16-21(18)24/h1-6,12-15,18,21H,7-11,16-17H2.
What are the key properties of diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate?
diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate has a molecular weight of 378.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate is sourced from PubChem (CID 68743342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).