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

C48H82O7 — CID 10078917

IUPAC7-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
SMILESCCCCCCCCCCCCCCCCC1=C[C@@H](C(=O)OCC)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C48H82O7/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37-40(46(50)55-8-3)43-42(41(38)47(51)53-4)39(44(45(43)49)48(52)54-5)36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h37,40-43H,6-36H2,1-5H3/t40-,41-,42+,43-/m1/s1
InChIKeyDGYSZSCXEDPGFY-QNXSJEMLSA-N
MW771.18 g/mol
LogP12.92
Rot. Bonds34

About 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

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 (PubChem CID 10078917) has the molecular formula C48H82O7 and a molecular weight of 771.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID10078917
Molecular FormulaC48H82O7
Molecular Weight771.18 g/mol
Exact Mass770.61
IUPAC Name7-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
SMILESCCCCCCCCCCCCCCCCC1=C[C@@H](C(=O)OCC)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C48H82O7/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37-40(46(50)55-8-3)43-42(41(38)47(51)53-4)39(44(45(43)49)48(52)54-5)36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h37,40-43H,6-36H2,1-5H3/t40-,41-,42+,43-/m1/s1
InChIKeyDGYSZSCXEDPGFY-QNXSJEMLSA-N
XLogP12.92
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.18
LogP ≤ 512.92
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'}

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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-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
(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-ethyl 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-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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCC1=C[C@@H](C(=O)OCC)[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-ethyl 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 DGYSZSCXEDPGFY-QNXSJEMLSA-N. The full InChI is InChI=1S/C48H82O7/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37-40(46(50)55-8-3)43-42(41(38)47(51)53-4)39(44(45(43)49)48(52)54-5)36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h37,40-43H,6-36H2,1-5H3/t40-,41-,42+,43-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 771.18 g/mol, XLogP of 12.92, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10078917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).