[(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] 2-methylbutanoate

C20H26O6 — CID 162958405

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] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@]2(O)[C@H]2OC(=O)[C@@H](C)[C@H]12
InChIInChI=1S/C20H26O6/c1-6-9(2)18(22)25-14-7-10(3)16-13(21)8-11(4)20(16,24)17-15(14)12(5)19(23)26-17/h8-9,12,14-15,17,24H,6-7H2,1-5H3/t9?,12-,14-,15+,17-,20+/m0/s1
InChIKeyAFXFTKGOFINZCJ-SJUWPGSNSA-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] 2-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] 2-methylbutanoate (PubChem CID 162958405) 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] 2-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] 2-methylbutanoate
PubChem CID162958405
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] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@]2(O)[C@H]2OC(=O)[C@@H](C)[C@H]12
InChIInChI=1S/C20H26O6/c1-6-9(2)18(22)25-14-7-10(3)16-13(21)8-11(4)20(16,24)17-15(14)12(5)19(23)26-17/h8-9,12,14-15,17,24H,6-7H2,1-5H3/t9?,12-,14-,15+,17-,20+/m0/s1
InChIKeyAFXFTKGOFINZCJ-SJUWPGSNSA-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] 2-methylbutanoate with MolForge

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Related Compounds

Thapsigargin
CID 446378
Euparotin acetate
CID 5281456
Neurolenin B
CID 49799795
Thapsigargicin
CID 10258363
2-Propenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester
CID 5281484
11beta,13-Dihydro-8-deoxylactucin
CID 14163574
(3S,3aR,4S,6S,6aS,8R,9bS)-6-(Acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-((2S)-2-methyl-1-oxobutoxy)-2-oxoazuleno(4,5-b)furan-8-yl (2Z)-2-methyl-2-butenoate
CID 5281503
Secotanapartholide B
CID 10265551
miller-9Z-enolide
CID 12015910
2-Butenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester, (2E)-
CID 5281485
miller-9E-enolide
CID 44398214
Altamisic acid
CID 15143694

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] 2-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] 2-methylbutanoate (CID 162958405) 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] 2-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] 2-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] 2-methylbutanoate is CCC(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@]2(O)[C@H]2OC(=O)[C@@H](C)[C@H]12.
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] 2-methylbutanoate?
The InChIKey is AFXFTKGOFINZCJ-SJUWPGSNSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-9(2)18(22)25-14-7-10(3)16-13(21)8-11(4)20(16,24)17-15(14)12(5)19(23)26-17/h8-9,12,14-15,17,24H,6-7H2,1-5H3/t9?,12-,14-,15+,17-,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] 2-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] 2-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] 2-methylbutanoate is sourced from PubChem (CID 162958405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).