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

C46H78O7 — CID 162980383

IUPAC(3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C46H78O7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-38(44(48)49)41-40(39(36)45(50)52-3)37(42(43(41)47)46(51)53-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35,38-41H,5-34H2,1-4H3,(H,48,49)/t38-,39+,40+,41-/m0/s1
InChIKeyPWDHXWGBBXDGQO-QLLOZFISSA-N
MW743.12 g/mol
LogP12.44
Rot. Bonds33

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

(3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid (PubChem CID 162980383) has the molecular formula C46H78O7 and a molecular weight of 743.12 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid
PubChem CID162980383
Molecular FormulaC46H78O7
Molecular Weight743.12 g/mol
Exact Mass742.57
IUPAC Name(3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C46H78O7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-38(44(48)49)41-40(39(36)45(50)52-3)37(42(43(41)47)46(51)53-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35,38-41H,5-34H2,1-4H3,(H,48,49)/t38-,39+,40+,41-/m0/s1
InChIKeyPWDHXWGBBXDGQO-QLLOZFISSA-N
XLogP12.44
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.12
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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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 L
CID 71518710
Manzamenone M
CID 71518711
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
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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid?
The IUPAC name of (3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid (CID 162980383) is (3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid?
The canonical SMILES for (3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid is CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@@H]2[C@@H]1C(=O)OC.
What is the InChIKey of (3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid?
The InChIKey is PWDHXWGBBXDGQO-QLLOZFISSA-N. The full InChI is InChI=1S/C46H78O7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-38(44(48)49)41-40(39(36)45(50)52-3)37(42(43(41)47)46(51)53-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35,38-41H,5-34H2,1-4H3,(H,48,49)/t38-,39+,40+,41-/m0/s1.
What are the key properties of (3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid?
(3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid has a molecular weight of 743.12 g/mol, XLogP of 12.44, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aS)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid is sourced from PubChem (CID 162980383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).