[(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate

C17H20O6 — CID 904544

IUPAC[(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21
InChIInChI=1S/C17H20O6/c1-7-5-10(18)12-8(2)6-11(22-17(20)21-4)14-9(3)16(19)23-15(14)13(7)12/h5,9,11,13-15H,6H2,1-4H3/t9-,11-,13+,14-,15+/m1/s1
InChIKeyWBFTYXFEVUSNHU-PHCVXZPVSA-N
MW320.34 g/mol
LogP2.18
Rot. Bonds1

About [(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate

[(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate (PubChem CID 904544) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate.

Molecular Properties

Compound Name[(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate
PubChem CID904544
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21
InChIInChI=1S/C17H20O6/c1-7-5-10(18)12-8(2)6-11(22-17(20)21-4)14-9(3)16(19)23-15(14)13(7)12/h5,9,11,13-15H,6H2,1-4H3/t9-,11-,13+,14-,15+/m1/s1
InChIKeyWBFTYXFEVUSNHU-PHCVXZPVSA-N
XLogP2.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate?
The IUPAC name of [(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate (CID 904544) is [(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate.
What is the SMILES notation for [(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate?
The canonical SMILES for [(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate is COC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21.
What is the InChIKey of [(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate?
The InChIKey is WBFTYXFEVUSNHU-PHCVXZPVSA-N. The full InChI is InChI=1S/C17H20O6/c1-7-5-10(18)12-8(2)6-11(22-17(20)21-4)14-9(3)16(19)23-15(14)13(7)12/h5,9,11,13-15H,6H2,1-4H3/t9-,11-,13+,14-,15+/m1/s1.
What are the key properties of [(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate?
[(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate has a molecular weight of 320.34 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate is sourced from PubChem (CID 904544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).