[(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate

C20H26O6 — CID 14021360

IUPAC[(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[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](C)C(=O)O[C@@H]3[C@@]12O
InChIInChI=1S/C20H26O6/c1-9(2)6-15(22)25-14-7-10(3)17-13(21)8-11(4)20(17,24)18-16(14)12(5)19(23)26-18/h8-9,12,14,16,18,24H,6-7H2,1-5H3/t12-,14-,16+,18-,20+/m0/s1
InChIKeyKXARZMGWVGLTJB-RRTUYPMLSA-N
MW362.42 g/mol
LogP2.10
Rot. Bonds3

About [(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate

[(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate (PubChem CID 14021360) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate
PubChem CID14021360
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[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](C)C(=O)O[C@@H]3[C@@]12O
InChIInChI=1S/C20H26O6/c1-9(2)6-15(22)25-14-7-10(3)17-13(21)8-11(4)20(17,24)18-16(14)12(5)19(23)26-18/h8-9,12,14,16,18,24H,6-7H2,1-5H3/t12-,14-,16+,18-,20+/m0/s1
InChIKeyKXARZMGWVGLTJB-RRTUYPMLSA-N
XLogP2.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate?
The IUPAC name of [(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate (CID 14021360) is [(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate?
The canonical SMILES for [(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[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](C)C(=O)O[C@@H]3[C@@]12O.
What is the InChIKey of [(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate?
The InChIKey is KXARZMGWVGLTJB-RRTUYPMLSA-N. The full InChI is InChI=1S/C20H26O6/c1-9(2)6-15(22)25-14-7-10(3)17-13(21)8-11(4)20(17,24)18-16(14)12(5)19(23)26-18/h8-9,12,14,16,18,24H,6-7H2,1-5H3/t12-,14-,16+,18-,20+/m0/s1.
What are the key properties of [(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate?
[(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate has a molecular weight of 362.42 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate is sourced from PubChem (CID 14021360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).