[(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate

C21H30O7 — CID 162885074

IUPAC[(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
SMILESCC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@H]3[C@@](C)(O)C[C@H](OC(=O)C(C)C)[C@H]21
InChIInChI=1S/C21H30O7/c1-10(2)18(23)26-14-9-20(5,25)13-8-7-11(3)15(13)17-16(14)21(6,19(24)27-17)28-12(4)22/h7,10,13-17,25H,8-9H2,1-6H3/t13-,14-,15+,16+,17-,20-,21-/m0/s1
InChIKeyCPFDFMRUEQZXHU-DXVUAXGJSA-N
MW394.46 g/mol
LogP2.15
Rot. Bonds3

About [(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate

[(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate (PubChem CID 162885074) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
PubChem CID162885074
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name[(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
SMILESCC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@H]3[C@@](C)(O)C[C@H](OC(=O)C(C)C)[C@H]21
InChIInChI=1S/C21H30O7/c1-10(2)18(23)26-14-9-20(5,25)13-8-7-11(3)15(13)17-16(14)21(6,19(24)27-17)28-12(4)22/h7,10,13-17,25H,8-9H2,1-6H3/t13-,14-,15+,16+,17-,20-,21-/m0/s1
InChIKeyCPFDFMRUEQZXHU-DXVUAXGJSA-N
XLogP2.15
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate with MolForge

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Related Compounds

Thapsigargin
CID 446378
Thapsigargicin
CID 10258363
(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
Cumambrin A
CID 174867
Cumambrin B
CID 9992975
Arlatin
CID 131751858
Achillicin
CID 131752003
11beta,13-Dihydro-10-epi-8-deoxycumam-brin B
CID 10354739
(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(Acetyloxy)-3a,4-Bis(Butanoyloxy)-3-Hydroxy-3,6,9-Trimethyl-8-{[(2e)-2-Methylbut-2-Enoyl]oxy}-2-Oxo-2,3,3a,4,5,6,6a,7,8,9b-Decahydroazuleno[4,5-B]furan-7-Yl Octanoate
CID 71655677
Debutanoylthapsigargin
CID 5472806
Thapsivillosin F
CID 10436703
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 16753551

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
The IUPAC name of [(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate (CID 162885074) is [(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate is CC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@H]3[C@@](C)(O)C[C@H](OC(=O)C(C)C)[C@H]21.
What is the InChIKey of [(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
The InChIKey is CPFDFMRUEQZXHU-DXVUAXGJSA-N. The full InChI is InChI=1S/C21H30O7/c1-10(2)18(23)26-14-9-20(5,25)13-8-7-11(3)15(13)17-16(14)21(6,19(24)27-17)28-12(4)22/h7,10,13-17,25H,8-9H2,1-6H3/t13-,14-,15+,16+,17-,20-,21-/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
[(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate has a molecular weight of 394.46 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 162885074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).