5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate

C23H34O8 — CID 134947948

IUPAC5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
SMILESC=C1C[C@@H](C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]12
InChIInChI=1S/C23H34O8/c1-8-29-20(26)23(21(27)30-9-2)11-15-13(3)10-14(18(24)31-22(4,5)6)17(16(15)12-23)19(25)28-7/h14-17H,3,8-12H2,1-2,4-7H3/t14-,15+,16+,17+/m1/s1
InChIKeyVKAYQICTWPLWPX-QZWWFDLISA-N
MW438.52 g/mol
LogP2.83
Rot. Bonds6

About 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate

5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate (PubChem CID 134947948) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
PubChem CID134947948
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
SMILESC=C1C[C@@H](C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]12
InChIInChI=1S/C23H34O8/c1-8-29-20(26)23(21(27)30-9-2)11-15-13(3)10-14(18(24)31-22(4,5)6)17(16(15)12-23)19(25)28-7/h14-17H,3,8-12H2,1-2,4-7H3/t14-,15+,16+,17+/m1/s1
InChIKeyVKAYQICTWPLWPX-QZWWFDLISA-N
XLogP2.83
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate with MolForge

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Related Compounds

tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 54576551
4-O-tert-butyl 2-O,2-O',5-O-triethyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 102311243
2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 134946601
5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-1,2,3,3a,4,5,6,7a-octahydroindene-4,5-dicarboxylate
CID 134947940
diethyl 2-[(1aR,1bS,5aS,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]-2-acetyloxypropanedioate
CID 135035196
dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 135069438
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-(2,2,2-trifluoroethyl) (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 72198123
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-(2,2,2-trifluoroethyl) 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 102113482
2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 102311244
tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate
CID 102180271
methyl 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate;yttrium
CID 59051143
Diethyl 3-methylidene-4-oxo-2,3a,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 11335380

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate (CID 134947948) is 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate is C=C1C[C@@H](C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]12.
What is the InChIKey of 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
The InChIKey is VKAYQICTWPLWPX-QZWWFDLISA-N. The full InChI is InChI=1S/C23H34O8/c1-8-29-20(26)23(21(27)30-9-2)11-15-13(3)10-14(18(24)31-22(4,5)6)17(16(15)12-23)19(25)28-7/h14-17H,3,8-12H2,1-2,4-7H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate has a molecular weight of 438.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate is sourced from PubChem (CID 134947948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).