(3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane

C16H20O4 — CID 57337092

IUPAC(3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane
SMILESCC12CCC3(Cc4ccccc4)[C@@](C)(OO[C@]3(C)O1)O2
InChIInChI=1S/C16H20O4/c1-13-9-10-16(11-12-7-5-4-6-8-12)14(2,17-13)19-20-15(16,3)18-13/h4-8H,9-11H2,1-3H3/t13?,14-,15+,16?
InChIKeyQEZPIJHDSXXMIS-IRHLINNNSA-N
MW276.33 g/mol
LogP3.17
Rot. Bonds2

About (3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane

(3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane (PubChem CID 57337092) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane.

Molecular Properties

Compound Name(3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane
PubChem CID57337092
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane
SMILESCC12CCC3(Cc4ccccc4)[C@@](C)(OO[C@]3(C)O1)O2
InChIInChI=1S/C16H20O4/c1-13-9-10-16(11-12-7-5-4-6-8-12)14(2,17-13)19-20-15(16,3)18-13/h4-8H,9-11H2,1-3H3/t13?,14-,15+,16?
InChIKeyQEZPIJHDSXXMIS-IRHLINNNSA-N
XLogP3.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane?
The IUPAC name of (3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane (CID 57337092) is (3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane.
What is the SMILES notation for (3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane?
The canonical SMILES for (3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane is CC12CCC3(Cc4ccccc4)[C@@](C)(OO[C@]3(C)O1)O2.
What is the InChIKey of (3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane?
The InChIKey is QEZPIJHDSXXMIS-IRHLINNNSA-N. The full InChI is InChI=1S/C16H20O4/c1-13-9-10-16(11-12-7-5-4-6-8-12)14(2,17-13)19-20-15(16,3)18-13/h4-8H,9-11H2,1-3H3/t13?,14-,15+,16?.
What are the key properties of (3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane?
(3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane has a molecular weight of 276.33 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-7-benzyl-1,3,6-trimethyl-2,4,5,10-tetraoxatricyclo[4.3.1.03,7]decane is sourced from PubChem (CID 57337092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).