(1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one

C13H16O5 — CID 832421

IUPAC(1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one
SMILESCC1(C)OC[C@H]2O[C@@H]3OCC4=CC(=O)[C@H]([C@@H]2O1)[C@H]43
InChIInChI=1S/C13H16O5/c1-13(2)16-5-8-11(18-13)10-7(14)3-6-4-15-12(17-8)9(6)10/h3,8-12H,4-5H2,1-2H3/t8-,9+,10+,11-,12+/m1/s1
InChIKeyWUPQHBSFJREWCT-IIRVCBMXSA-N
MW252.27 g/mol
LogP0.63
Rot. Bonds

About (1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one

(1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one (PubChem CID 832421) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one.

Molecular Properties

Compound Name(1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one
PubChem CID832421
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one
SMILESCC1(C)OC[C@H]2O[C@@H]3OCC4=CC(=O)[C@H]([C@@H]2O1)[C@H]43
InChIInChI=1S/C13H16O5/c1-13(2)16-5-8-11(18-13)10-7(14)3-6-4-15-12(17-8)9(6)10/h3,8-12H,4-5H2,1-2H3/t8-,9+,10+,11-,12+/m1/s1
InChIKeyWUPQHBSFJREWCT-IIRVCBMXSA-N
XLogP0.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one?
The IUPAC name of (1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one (CID 832421) is (1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one.
What is the SMILES notation for (1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one?
The canonical SMILES for (1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one is CC1(C)OC[C@H]2O[C@@H]3OCC4=CC(=O)[C@H]([C@@H]2O1)[C@H]43.
What is the InChIKey of (1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one?
The InChIKey is WUPQHBSFJREWCT-IIRVCBMXSA-N. The full InChI is InChI=1S/C13H16O5/c1-13(2)16-5-8-11(18-13)10-7(14)3-6-4-15-12(17-8)9(6)10/h3,8-12H,4-5H2,1-2H3/t8-,9+,10+,11-,12+/m1/s1.
What are the key properties of (1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one?
(1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one has a molecular weight of 252.27 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one is sourced from PubChem (CID 832421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).