diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate

C24H26O4 — CID 146503972

IUPACdiphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate
SMILESO=C(Oc1ccccc1)C1CC2CCCCC2C(C(=O)Oc2ccccc2)C1
InChIInChI=1S/C24H26O4/c25-23(27-19-10-3-1-4-11-19)18-15-17-9-7-8-14-21(17)22(16-18)24(26)28-20-12-5-2-6-13-20/h1-6,10-13,17-18,21-22H,7-9,14-16H2
InChIKeyCRLYMHQKFAIHNL-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.03
Rot. Bonds4

About diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate

diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate (PubChem CID 146503972) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate.

Molecular Properties

Compound Namediphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate
PubChem CID146503972
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Namediphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate
SMILESO=C(Oc1ccccc1)C1CC2CCCCC2C(C(=O)Oc2ccccc2)C1
InChIInChI=1S/C24H26O4/c25-23(27-19-10-3-1-4-11-19)18-15-17-9-7-8-14-21(17)22(16-18)24(26)28-20-12-5-2-6-13-20/h1-6,10-13,17-18,21-22H,7-9,14-16H2
InChIKeyCRLYMHQKFAIHNL-UHFFFAOYSA-N
XLogP5.03
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 ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylate
CID 153329333
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
hydron;phenyl cycloheptanecarboxylate
CID 174768034
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
phenyl 2-phenylcyclobutane-1-carboxylate
CID 143786245
cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid
CID 164675050
1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate
CID 174407037
diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate
CID 118194851
phenyl piperidine-3-carboxylate
CID 13360551
phenyl (3S)-pyrrolidine-3-carboxylate
CID 130688527
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997

Frequently Asked Questions

What is the IUPAC name of diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate?
The IUPAC name of diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate (CID 146503972) is diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate.
What is the SMILES notation for diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate?
The canonical SMILES for diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate is O=C(Oc1ccccc1)C1CC2CCCCC2C(C(=O)Oc2ccccc2)C1.
What is the InChIKey of diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate?
The InChIKey is CRLYMHQKFAIHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c25-23(27-19-10-3-1-4-11-19)18-15-17-9-7-8-14-21(17)22(16-18)24(26)28-20-12-5-2-6-13-20/h1-6,10-13,17-18,21-22H,7-9,14-16H2.
What are the key properties of diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate?
diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate has a molecular weight of 378.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate is sourced from PubChem (CID 146503972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).