[(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate

C24H30O8 — CID 125113605

IUPAC[(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C24H30O8/c1-13-9-10-18-14(2)21(28-20(26)16-7-5-6-8-19(16)27-15(3)25)29-22-24(18)17(13)11-12-23(4,30-22)31-32-24/h5-8,13-14,17-18,21-22H,9-12H2,1-4H3/t13-,14-,17-,18-,21-,22-,23-,24-/m1/s1
InChIKeyVFWOCCJCKGNRAZ-IKMICNGVSA-N
MW446.50 g/mol
LogP3.98
Rot. Bonds3

About [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate

[(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate (PubChem CID 125113605) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate
PubChem CID125113605
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name[(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C24H30O8/c1-13-9-10-18-14(2)21(28-20(26)16-7-5-6-8-19(16)27-15(3)25)29-22-24(18)17(13)11-12-23(4,30-22)31-32-24/h5-8,13-14,17-18,21-22H,9-12H2,1-4H3/t13-,14-,17-,18-,21-,22-,23-,24-/m1/s1
InChIKeyVFWOCCJCKGNRAZ-IKMICNGVSA-N
XLogP3.98
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate with MolForge

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Related Compounds

[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-[bis(2-chloroethyl)amino]benzoate
CID 171352048
[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate
CID 11812215
[(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate
CID 124912036
[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-phenylpropanoate
CID 127034124
[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate
CID 130279187
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692
[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-phenylbutanoate
CID 171352261
[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxopentanoate
CID 160727675
[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxopentanoate
CID 58665197
4-[(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)oxymethyl]benzoic acid
CID 539547
4-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
CID 54374487

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate?
The IUPAC name of [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate (CID 125113605) is [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate?
The canonical SMILES for [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3.
What is the InChIKey of [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate?
The InChIKey is VFWOCCJCKGNRAZ-IKMICNGVSA-N. The full InChI is InChI=1S/C24H30O8/c1-13-9-10-18-14(2)21(28-20(26)16-7-5-6-8-19(16)27-15(3)25)29-22-24(18)17(13)11-12-23(4,30-22)31-32-24/h5-8,13-14,17-18,21-22H,9-12H2,1-4H3/t13-,14-,17-,18-,21-,22-,23-,24-/m1/s1.
What are the key properties of [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate?
[(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate has a molecular weight of 446.50 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 125113605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).