(1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione

C14H16O6 — CID 11747941

IUPAC(1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione
SMILESCC(=O)[C@H]1[C@H]2CC(=O)C[C@@]34OC(=O)[C@@](C)(O3)[C@@H]1O[C@@]24C
InChIInChI=1S/C14H16O6/c1-6(15)9-8-4-7(16)5-14-13(8,3)18-10(9)12(2,20-14)11(17)19-14/h8-10H,4-5H2,1-3H3/t8-,9+,10-,12+,13+,14-/m1/s1
InChIKeySXWRVRIHSREIPZ-NVMSFCMESA-N
MW280.28 g/mol
LogP0.37
Rot. Bonds1

About (1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione

(1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione (PubChem CID 11747941) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione.

Molecular Properties

Compound Name(1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione
PubChem CID11747941
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione
SMILESCC(=O)[C@H]1[C@H]2CC(=O)C[C@@]34OC(=O)[C@@](C)(O3)[C@@H]1O[C@@]24C
InChIInChI=1S/C14H16O6/c1-6(15)9-8-4-7(16)5-14-13(8,3)18-10(9)12(2,20-14)11(17)19-14/h8-10H,4-5H2,1-3H3/t8-,9+,10-,12+,13+,14-/m1/s1
InChIKeySXWRVRIHSREIPZ-NVMSFCMESA-N
XLogP0.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione?
The IUPAC name of (1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione (CID 11747941) is (1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione.
What is the SMILES notation for (1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione?
The canonical SMILES for (1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione is CC(=O)[C@H]1[C@H]2CC(=O)C[C@@]34OC(=O)[C@@](C)(O3)[C@@H]1O[C@@]24C.
What is the InChIKey of (1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione?
The InChIKey is SXWRVRIHSREIPZ-NVMSFCMESA-N. The full InChI is InChI=1S/C14H16O6/c1-6(15)9-8-4-7(16)5-14-13(8,3)18-10(9)12(2,20-14)11(17)19-14/h8-10H,4-5H2,1-3H3/t8-,9+,10-,12+,13+,14-/m1/s1.
What are the key properties of (1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione?
(1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione has a molecular weight of 280.28 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,8R,9S,13S)-13-acetyl-6,9-dimethyl-7,11,12-trioxatetracyclo[7.2.1.15,8.01,6]tridecane-3,10-dione is sourced from PubChem (CID 11747941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).