7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate

C50H86O7 — CID 10373146

IUPAC7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate
SMILESCCCCCCCCCCCCCCCCC1=C[C@@H](C(=O)OCCCC)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C50H86O7/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-40-39-42(48(52)57-38-11-8-3)45-44(43(40)49(53)55-4)41(46(47(45)51)50(54)56-5)37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2/h39,42-45H,6-38H2,1-5H3/t42-,43-,44+,45-/m1/s1
InChIKeyRGLXAJSVJNBSFG-BLQHMJGJSA-N
MW799.23 g/mol
LogP13.70
Rot. Bonds36

About 7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate

7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate (PubChem CID 10373146) has the molecular formula C50H86O7 and a molecular weight of 799.23 g/mol. Its IUPAC name is 7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate.

Molecular Properties

Compound Name7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate
PubChem CID10373146
Molecular FormulaC50H86O7
Molecular Weight799.23 g/mol
Exact Mass798.64
IUPAC Name7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate
SMILESCCCCCCCCCCCCCCCCC1=C[C@@H](C(=O)OCCCC)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C50H86O7/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-40-39-42(48(52)57-38-11-8-3)45-44(43(40)49(53)55-4)41(46(47(45)51)50(54)56-5)37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2/h39,42-45H,6-38H2,1-5H3/t42-,43-,44+,45-/m1/s1
InChIKeyRGLXAJSVJNBSFG-BLQHMJGJSA-N
XLogP13.70
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.23
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate with MolForge

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Related Compounds

(3aS,4S,7R,7aR)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydro-3H-indene-4-carboxylic acid
CID 10078740
(3aS,4S,7R,7aR)-1,6-didodecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydro-3H-indene-4-carboxylic acid
CID 44412144
(3aS,4S,7R,7aR)-1,6-dihexadecyl-2,7-bis(isopropoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydro-3H-indene-4-carboxylic acid
CID 44412145
(3aR,4R,7S,7aS)-7-ethyl 2,4-dimethyl 3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydro-1H-indene-2,4,7-tricarboxylate
CID 44412241
(3aR,4S,7S,7aS)-7-ethyl 2,4-dimethyl 3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydro-1H-indene-2,4,7-tricarboxylate
CID 44412250
Manzamenone N
CID 71518712
(3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydro-3H-indene-4-carboxylic acid
CID 10893485
Manzamenone A
CID 9987589
7-O-ethyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate
CID 10078917
(3aS,4R,7R,7aR)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid
CID 11765555
trimethyl (1S,4R,4aS,8aR)-2,7-dihexadecyl-5-oxo-4,4a,8,8a-tetrahydro-1H-naphthalene-1,4,6-tricarboxylate
CID 21728623
(3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid
CID 162980383

Frequently Asked Questions

What is the IUPAC name of 7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate?
The IUPAC name of 7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate (CID 10373146) is 7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate.
What is the SMILES notation for 7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate?
The canonical SMILES for 7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate is CCCCCCCCCCCCCCCCC1=C[C@@H](C(=O)OCCCC)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@@H]1C(=O)OC.
What is the InChIKey of 7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate?
The InChIKey is RGLXAJSVJNBSFG-BLQHMJGJSA-N. The full InChI is InChI=1S/C50H86O7/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-40-39-42(48(52)57-38-11-8-3)45-44(43(40)49(53)55-4)41(46(47(45)51)50(54)56-5)37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2/h39,42-45H,6-38H2,1-5H3/t42-,43-,44+,45-/m1/s1.
What are the key properties of 7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate?
7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate has a molecular weight of 799.23 g/mol, XLogP of 13.70, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate is sourced from PubChem (CID 10373146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).