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

C20H26O5 — CID 933636

IUPAC[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
SMILESCC1=CC(=O)C2=C(C)C[C@@H](OC(=O)CC(C)C)[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@@H]12
InChIInChI=1S/C20H26O5/c1-9(2)6-15(22)24-14-8-11(4)16-13(21)7-10(3)17(16)19-18(14)12(5)20(23)25-19/h7,9,12,14,17-19H,6,8H2,1-5H3/t12-,14-,17+,18+,19+/m1/s1
InChIKeySWPNYWJFYRZWCQ-JFMPXYMASA-N
MW346.42 g/mol
LogP2.99
Rot. Bonds3

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

[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate (PubChem CID 933636) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
PubChem CID933636
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
SMILESCC1=CC(=O)C2=C(C)C[C@@H](OC(=O)CC(C)C)[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@@H]12
InChIInChI=1S/C20H26O5/c1-9(2)6-15(22)24-14-8-11(4)16-13(21)7-10(3)17(16)19-18(14)12(5)20(23)25-19/h7,9,12,14,17-19H,6,8H2,1-5H3/t12-,14-,17+,18+,19+/m1/s1
InChIKeySWPNYWJFYRZWCQ-JFMPXYMASA-N
XLogP2.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-chloroacetate
CID 86809360
[(3S,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 139292029
[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate
CID 162919947
[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate
CID 11873813
(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate
CID 3792706
(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate
CID 162981767
[(3R,3aR,4R,9aS,9bR)-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate
CID 162975309
[(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 14355818
(3S,3aR,4R,9aS,9bS)-3,6,9-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 155568587
(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate
CID 3404857
[(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
CID 162842696
4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 14138137

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate?
The IUPAC name of [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate (CID 933636) is [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate?
The canonical SMILES for [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate is CC1=CC(=O)C2=C(C)C[C@@H](OC(=O)CC(C)C)[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@@H]12.
What is the InChIKey of [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate?
The InChIKey is SWPNYWJFYRZWCQ-JFMPXYMASA-N. The full InChI is InChI=1S/C20H26O5/c1-9(2)6-15(22)24-14-8-11(4)16-13(21)7-10(3)17(16)19-18(14)12(5)20(23)25-19/h7,9,12,14,17-19H,6,8H2,1-5H3/t12-,14-,17+,18+,19+/m1/s1.
What are the key properties of [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate?
[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate has a molecular weight of 346.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate is sourced from PubChem (CID 933636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).