dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate

C30H50O8 — CID 100927215

IUPACdimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCCC[C@H](CC(=O)OC)OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C30H50O8/c1-28(2)29(3)20-21-30(28,38-26(29)33)27(34)37-23(22-25(32)36-5)18-16-14-12-10-8-6-7-9-11-13-15-17-19-24(31)35-4/h23H,6-22H2,1-5H3/t23-,29+,30-/m1/s1
InChIKeyFADOCQISBSSRCJ-GOQOSDJISA-N
MW538.72 g/mol
LogP6.22
Rot. Bonds19

About dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate

dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate (PubChem CID 100927215) has the molecular formula C30H50O8 and a molecular weight of 538.72 g/mol. Its IUPAC name is dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate.

Molecular Properties

Compound Namedimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate
PubChem CID100927215
Molecular FormulaC30H50O8
Molecular Weight538.72 g/mol
Exact Mass538.35
IUPAC Namedimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCCC[C@H](CC(=O)OC)OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C30H50O8/c1-28(2)29(3)20-21-30(28,38-26(29)33)27(34)37-23(22-25(32)36-5)18-16-14-12-10-8-6-7-9-11-13-15-17-19-24(31)35-4/h23H,6-22H2,1-5H3/t23-,29+,30-/m1/s1
InChIKeyFADOCQISBSSRCJ-GOQOSDJISA-N
XLogP6.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 56.22
H-Bond Donors ≤ 50
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'}

Analyze dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate with MolForge

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Related Compounds

(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
(1R,4S)-N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 906474
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 14-acetyloxyhexadecanoate
CID 71410392
dimethyl 4-methyltetradecanedioate
CID 87116988
dimethyl dotriacontanedioate
CID 14325565
(4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 4861582
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 21-methyldocosanoate
CID 14178788

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate?
The IUPAC name of dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate (CID 100927215) is dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate.
What is the SMILES notation for dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate?
The canonical SMILES for dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate is COC(=O)CCCCCCCCCCCCCC[C@H](CC(=O)OC)OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate?
The InChIKey is FADOCQISBSSRCJ-GOQOSDJISA-N. The full InChI is InChI=1S/C30H50O8/c1-28(2)29(3)20-21-30(28,38-26(29)33)27(34)37-23(22-25(32)36-5)18-16-14-12-10-8-6-7-9-11-13-15-17-19-24(31)35-4/h23H,6-22H2,1-5H3/t23-,29+,30-/m1/s1.
What are the key properties of dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate?
dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate has a molecular weight of 538.72 g/mol, XLogP of 6.22, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyoctadecanedioate is sourced from PubChem (CID 100927215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).