1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate

C31H32O4 — CID 58708545

IUPAC1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2c(C)cc3c(c2C)C2(CCc4cc(C)c(C)c(C)c42)CC3)cc1
InChIInChI=1S/C31H32O4/c1-17-15-24-11-13-31(26(24)20(4)19(17)3)14-12-25-16-18(2)28(21(5)27(25)31)35-30(33)23-9-7-22(8-10-23)29(32)34-6/h7-10,15-16H,11-14H2,1-6H3
InChIKeyLAULJHMTOCTFDQ-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.41
Rot. Bonds3

About 1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate

1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate (PubChem CID 58708545) has the molecular formula C31H32O4 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate
PubChem CID58708545
Molecular FormulaC31H32O4
Molecular Weight468.59 g/mol
Exact Mass468.23
IUPAC Name1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2c(C)cc3c(c2C)C2(CCc4cc(C)c(C)c(C)c42)CC3)cc1
InChIInChI=1S/C31H32O4/c1-17-15-24-11-13-31(26(24)20(4)19(17)3)14-12-25-16-18(2)28(21(5)27(25)31)35-30(33)23-9-7-22(8-10-23)29(32)34-6/h7-10,15-16H,11-14H2,1-6H3
InChIKeyLAULJHMTOCTFDQ-UHFFFAOYSA-N
XLogP6.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.41
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

4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22898008
methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate
CID 59575412
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 58104852
methyl 6-phenylmethoxynaphthalene-2-carboxylate;(4'-methyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) 6-phenylmethoxynaphthalene-2-carboxylate
CID 158517346
[4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 89435955
methyl 6-benzoyloxy-2,5,8-trimethyl-3,4-dihydrochromene-2-carboxylate
CID 23624577
(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate
CID 129450729
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate
CID 117312519
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate (CID 58708545) is 1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)Oc2c(C)cc3c(c2C)C2(CCc4cc(C)c(C)c(C)c42)CC3)cc1.
What is the InChIKey of 1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate?
The InChIKey is LAULJHMTOCTFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O4/c1-17-15-24-11-13-31(26(24)20(4)19(17)3)14-12-25-16-18(2)28(21(5)27(25)31)35-30(33)23-9-7-22(8-10-23)29(32)34-6/h7-10,15-16H,11-14H2,1-6H3.
What are the key properties of 1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate?
1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate has a molecular weight of 468.59 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 58708545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).