(1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione

C19H20O6 — CID 101297631

IUPAC(1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione
SMILESC[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@@H]1[C@@H]3C[C@@H](C[C@H]12)OC3=O
InChIInChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11-,12+,13+,14-,15+,18-,19+/m0/s1
InChIKeyQEANLIISUSNNDX-QLDJHULOSA-N
MW344.36 g/mol
LogP2.38
Rot. Bonds1

About (1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione

(1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione (PubChem CID 101297631) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is (1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione.

Molecular Properties

Compound Name(1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione
PubChem CID101297631
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione
SMILESC[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@@H]1[C@@H]3C[C@@H](C[C@H]12)OC3=O
InChIInChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11-,12+,13+,14-,15+,18-,19+/m0/s1
InChIKeyQEANLIISUSNNDX-QLDJHULOSA-N
XLogP2.38
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione?
The IUPAC name of (1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione (CID 101297631) is (1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione.
What is the SMILES notation for (1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione?
The canonical SMILES for (1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione is C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@@H]1[C@@H]3C[C@@H](C[C@H]12)OC3=O.
What is the InChIKey of (1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione?
The InChIKey is QEANLIISUSNNDX-QLDJHULOSA-N. The full InChI is InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11-,12+,13+,14-,15+,18-,19+/m0/s1.
What are the key properties of (1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione?
(1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione has a molecular weight of 344.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione is sourced from PubChem (CID 101297631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).