(3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid

C46H78O8 — CID 71518711

IUPAC(3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@@]2(O)[C@H]1C(=O)OC
InChIInChI=1S/C46H78O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-37(43(48)49)41-42(47)39(44(50)53-3)38(46(41,52)40(36)45(51)54-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35,37,40-41,52H,5-34H2,1-4H3,(H,48,49)/t37-,40+,41-,46+/m0/s1
InChIKeyPYHKPJITSOKKCV-JIRYMXQZSA-N
MW759.12 g/mol
LogP11.56
Rot. Bonds33

About (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid

(3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid (PubChem CID 71518711) has the molecular formula C46H78O8 and a molecular weight of 759.12 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid
PubChem CID71518711
Molecular FormulaC46H78O8
Molecular Weight759.12 g/mol
Exact Mass758.57
IUPAC Name(3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@@]2(O)[C@H]1C(=O)OC
InChIInChI=1S/C46H78O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-37(43(48)49)41-42(47)39(44(50)53-3)38(46(41,52)40(36)45(51)54-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35,37,40-41,52H,5-34H2,1-4H3,(H,48,49)/t37-,40+,41-,46+/m0/s1
InChIKeyPYHKPJITSOKKCV-JIRYMXQZSA-N
XLogP11.56
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.12
LogP ≤ 511.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid?
The IUPAC name of (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid (CID 71518711) is (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid?
The canonical SMILES for (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid is CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@@]2(O)[C@H]1C(=O)OC.
What is the InChIKey of (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid?
The InChIKey is PYHKPJITSOKKCV-JIRYMXQZSA-N. The full InChI is InChI=1S/C46H78O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-37(43(48)49)41-42(47)39(44(50)53-3)38(46(41,52)40(36)45(51)54-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35,37,40-41,52H,5-34H2,1-4H3,(H,48,49)/t37-,40+,41-,46+/m0/s1.
What are the key properties of (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid?
(3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid has a molecular weight of 759.12 g/mol, XLogP of 11.56, 33 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aS)-1,6-dihexadecyl-7a-hydroxy-2,7-bis(methoxycarbonyl)-3-oxo-4,7-dihydro-3aH-indene-4-carboxylic acid is sourced from PubChem (CID 71518711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).