4-[(1S,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]butanoic acid

C19H30O6 — CID 73349718

IUPAC4-[(1S,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]butanoic acid
SMILESC[C@H]1[C@@H](CCCC(=O)O)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]1[C@]42OO3
InChIInChI=1S/C19H30O6/c1-11-7-8-14-12(2)15(5-4-6-16(20)21)22-17-19(14)13(11)9-10-18(3,23-17)24-25-19/h11-15,17H,4-10H2,1-3H3,(H,20,21)/t11-,12-,13?,14+,15-,17-,18+,19-/m1/s1
InChIKeyWEWYKNVABULCLM-ZGPPLRIESA-N
MW354.44 g/mol
LogP3.49
Rot. Bonds4

About 4-[(1S,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]butanoic acid

4-[(1S,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]butanoic acid (PubChem CID 73349718) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[(1S,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]butanoic acid.

Molecular Properties

Compound Name4-[(1S,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]butanoic acid
PubChem CID73349718
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name4-[(1S,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]butanoic acid
SMILESC[C@H]1[C@@H](CCCC(=O)O)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]1[C@]42OO3
InChIInChI=1S/C19H30O6/c1-11-7-8-14-12(2)15(5-4-6-16(20)21)22-17-19(14)13(11)9-10-18(3,23-17)24-25-19/h11-15,17H,4-10H2,1-3H3,(H,20,21)/t11-,12-,13?,14+,15-,17-,18+,19-/m1/s1
InChIKeyWEWYKNVABULCLM-ZGPPLRIESA-N
XLogP3.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1S,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]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,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]butanoic acid?
The IUPAC name of 4-[(1S,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]butanoic acid (CID 73349718) is 4-[(1S,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]butanoic acid.
What is the SMILES notation for 4-[(1S,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]butanoic acid?
The canonical SMILES for 4-[(1S,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]butanoic acid is C[C@H]1[C@@H](CCCC(=O)O)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]1[C@]42OO3.
What is the InChIKey of 4-[(1S,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]butanoic acid?
The InChIKey is WEWYKNVABULCLM-ZGPPLRIESA-N. The full InChI is InChI=1S/C19H30O6/c1-11-7-8-14-12(2)15(5-4-6-16(20)21)22-17-19(14)13(11)9-10-18(3,23-17)24-25-19/h11-15,17H,4-10H2,1-3H3,(H,20,21)/t11-,12-,13?,14+,15-,17-,18+,19-/m1/s1.
What are the key properties of 4-[(1S,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]butanoic acid?
4-[(1S,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]butanoic acid has a molecular weight of 354.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,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]butanoic acid is sourced from PubChem (CID 73349718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).