2-[(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]-2H-furan-5-one

C19H26O6 — CID 100995346

IUPAC2-[(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]-2H-furan-5-one
SMILESC[C@H]1[C@@H](C2C=CC(=O)O2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C19H26O6/c1-10-4-5-13-11(2)16(14-6-7-15(20)21-14)22-17-19(13)12(10)8-9-18(3,23-17)24-25-19/h6-7,10-14,16-17H,4-5,8-9H2,1-3H3/t10-,11-,12+,13+,14?,16+,17-,18-,19-/m1/s1
InChIKeyZLWLGBYIVASLOM-OAWJGZSVSA-N
MW350.41 g/mol
LogP2.72
Rot. Bonds1

About 2-[(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]-2H-furan-5-one

2-[(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]-2H-furan-5-one (PubChem CID 100995346) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-[(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]-2H-furan-5-one.

Molecular Properties

Compound Name2-[(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]-2H-furan-5-one
PubChem CID100995346
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name2-[(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]-2H-furan-5-one
SMILESC[C@H]1[C@@H](C2C=CC(=O)O2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C19H26O6/c1-10-4-5-13-11(2)16(14-6-7-15(20)21-14)22-17-19(13)12(10)8-9-18(3,23-17)24-25-19/h6-7,10-14,16-17H,4-5,8-9H2,1-3H3/t10-,11-,12+,13+,14?,16+,17-,18-,19-/m1/s1
InChIKeyZLWLGBYIVASLOM-OAWJGZSVSA-N
XLogP2.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(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]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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]-2H-furan-5-one?
The IUPAC name of 2-[(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]-2H-furan-5-one (CID 100995346) is 2-[(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]-2H-furan-5-one.
What is the SMILES notation for 2-[(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]-2H-furan-5-one?
The canonical SMILES for 2-[(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]-2H-furan-5-one is C[C@H]1[C@@H](C2C=CC(=O)O2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 2-[(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]-2H-furan-5-one?
The InChIKey is ZLWLGBYIVASLOM-OAWJGZSVSA-N. The full InChI is InChI=1S/C19H26O6/c1-10-4-5-13-11(2)16(14-6-7-15(20)21-14)22-17-19(13)12(10)8-9-18(3,23-17)24-25-19/h6-7,10-14,16-17H,4-5,8-9H2,1-3H3/t10-,11-,12+,13+,14?,16+,17-,18-,19-/m1/s1.
What are the key properties of 2-[(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]-2H-furan-5-one?
2-[(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]-2H-furan-5-one has a molecular weight of 350.41 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]-2H-furan-5-one is sourced from PubChem (CID 100995346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).