trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate

C47H80O8 — CID 71518710

IUPACtrimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate
SMILESCCCCCCCCCCCCCCCCC1=C[C@H](C(=O)OC)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@@]2(O)[C@H]1C(=O)OC
InChIInChI=1S/C47H80O8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-36-38(44(49)53-3)42-43(48)40(45(50)54-4)39(47(42,52)41(37)46(51)55-5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36,38,41-42,52H,6-35H2,1-5H3/t38-,41+,42-,47+/m0/s1
InChIKeyLVUKETPGBQCBII-RVHYQTMKSA-N
MW773.15 g/mol
LogP11.65
Rot. Bonds33

About trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate

trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate (PubChem CID 71518710) has the molecular formula C47H80O8 and a molecular weight of 773.15 g/mol. Its IUPAC name is trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate
PubChem CID71518710
Molecular FormulaC47H80O8
Molecular Weight773.15 g/mol
Exact Mass772.59
IUPAC Nametrimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate
SMILESCCCCCCCCCCCCCCCCC1=C[C@H](C(=O)OC)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@@]2(O)[C@H]1C(=O)OC
InChIInChI=1S/C47H80O8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-36-38(44(49)53-3)42-43(48)40(45(50)54-4)39(47(42,52)41(37)46(51)55-5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36,38,41-42,52H,6-35H2,1-5H3/t38-,41+,42-,47+/m0/s1
InChIKeyLVUKETPGBQCBII-RVHYQTMKSA-N
XLogP11.65
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.15
LogP ≤ 511.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate?
The IUPAC name of trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate (CID 71518710) is trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate.
What is the SMILES notation for trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate?
The canonical SMILES for trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate is CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)OC)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@@]2(O)[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate?
The InChIKey is LVUKETPGBQCBII-RVHYQTMKSA-N. The full InChI is InChI=1S/C47H80O8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-36-38(44(49)53-3)42-43(48)40(45(50)54-4)39(47(42,52)41(37)46(51)55-5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36,38,41-42,52H,6-35H2,1-5H3/t38-,41+,42-,47+/m0/s1.
What are the key properties of trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate?
trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate has a molecular weight of 773.15 g/mol, XLogP of 11.65, 33 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-3-oxo-4,7-dihydro-3aH-indene-2,4,7-tricarboxylate is sourced from PubChem (CID 71518710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).