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

C18H28O4 — CID 134947940

IUPAC5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-1,2,3,3a,4,5,6,7a-octahydroindene-4,5-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OC(C)(C)C)[C@H](C(=O)OCC)[C@H]2CCC[C@@H]12
InChIInChI=1S/C18H28O4/c1-6-21-17(20)15-13-9-7-8-12(13)11(2)10-14(15)16(19)22-18(3,4)5/h12-15H,2,6-10H2,1,3-5H3/t12-,13-,14+,15+/m0/s1
InChIKeyMHLXJSZUOGTNLC-BYNSBNAKSA-N
MW308.42 g/mol
LogP3.50
Rot. Bonds3

About 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

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 (PubChem CID 134947940) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-1,2,3,3a,4,5,6,7a-octahydroindene-4,5-dicarboxylate
PubChem CID134947940
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name5-O-tert-butyl 4-O-ethyl (3aS,4R,5R,7aR)-7-methylidene-1,2,3,3a,4,5,6,7a-octahydroindene-4,5-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OC(C)(C)C)[C@H](C(=O)OCC)[C@H]2CCC[C@@H]12
InChIInChI=1S/C18H28O4/c1-6-21-17(20)15-13-9-7-8-12(13)11(2)10-14(15)16(19)22-18(3,4)5/h12-15H,2,6-10H2,1,3-5H3/t12-,13-,14+,15+/m0/s1
InChIKeyMHLXJSZUOGTNLC-BYNSBNAKSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 76332083
[(1S)-1-[(1S,3aR,7S,7aS)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-1-yl]ethyl] acetate
CID 162933939
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
[(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate
CID 134882845
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-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-4,5-dicarboxylate
CID 134947939
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
ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate
CID 134961644
Bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 21304223
2-(Tert-butyl) 1-ethyl (1S,2S)-4-methylenecyclohexane-1,2-dicarboxylate
CID 59305102
4-Methyl-6-(2-methyl-5-oxohex-1-en-3-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 169993556
methyl (1S,3R,4R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylcyclohexane-1-carboxylate
CID 174091125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@@H](C(=O)OC(C)(C)C)[C@H](C(=O)OCC)[C@H]2CCC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is MHLXJSZUOGTNLC-BYNSBNAKSA-N. The full InChI is InChI=1S/C18H28O4/c1-6-21-17(20)15-13-9-7-8-12(13)11(2)10-14(15)16(19)22-18(3,4)5/h12-15H,2,6-10H2,1,3-5H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 308.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134947940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).