dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate

C24H24O5 — CID 139038308

IUPACdimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)=C(c2ccccc2)[C@H](C(=O)OC)[C@@H]2COC[C@H]12
InChIInChI=1S/C24H24O5/c1-27-23(25)21-17-13-29-14-18(17)22(24(26)28-2)20(16-11-7-4-8-12-16)19(21)15-9-5-3-6-10-15/h3-12,17-18,21-22H,13-14H2,1-2H3/t17-,18+,21-,22+
InChIKeyNLEQYWDRHJOFCM-VVIORFSUSA-N
MW392.45 g/mol
LogP3.45
Rot. Bonds4

About dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate

dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate (PubChem CID 139038308) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate
PubChem CID139038308
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Namedimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)=C(c2ccccc2)[C@H](C(=O)OC)[C@@H]2COC[C@H]12
InChIInChI=1S/C24H24O5/c1-27-23(25)21-17-13-29-14-18(17)22(24(26)28-2)20(16-11-7-4-8-12-16)19(21)15-9-5-3-6-10-15/h3-12,17-18,21-22H,13-14H2,1-2H3/t17-,18+,21-,22+
InChIKeyNLEQYWDRHJOFCM-VVIORFSUSA-N
XLogP3.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl diphenylacetate
CID 226748
Diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 1142028
Dihydro-3,3-diphenyl-2(3H)-furanone
CID 70393
6-(Methoxycarbonyl)-2,5-diphenyl-3-cyclohexene-1-carboxylic acid
CID 2902981
3-(Octyloxycarbonyl)-2,4-diphenylcyclobutanecarboxylic acid
CID 3114056
Dimethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 272630
Dimethyl 2,3-diphenylbutanedioate
CID 578484
6-Methyl-3,4-diphenyloxan-2-one
CID 100080
Dimethyl 1-methyl-3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 7655129
Diethyl 3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 2916735
3-(Isopentyloxycarbonyl)-2,4-diphenylcyclobutanecarboxylic acid
CID 3114053
3-(Hexyloxycarbonyl)-2,4-diphenylcyclobutanecarboxylic acid
CID 3114054

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate?
The IUPAC name of dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate (CID 139038308) is dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate?
The canonical SMILES for dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate is COC(=O)[C@@H]1C(c2ccccc2)=C(c2ccccc2)[C@H](C(=O)OC)[C@@H]2COC[C@H]12.
What is the InChIKey of dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate?
The InChIKey is NLEQYWDRHJOFCM-VVIORFSUSA-N. The full InChI is InChI=1S/C24H24O5/c1-27-23(25)21-17-13-29-14-18(17)22(24(26)28-2)20(16-11-7-4-8-12-16)19(21)15-9-5-3-6-10-15/h3-12,17-18,21-22H,13-14H2,1-2H3/t17-,18+,21-,22+.
What are the key properties of dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate?
dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate has a molecular weight of 392.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate is sourced from PubChem (CID 139038308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).