[(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate

C19H26O6 — CID 162871615

IUPAC[(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate
SMILESC=C1[C@@H](OC(C)=O)C[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C19H26O6/c1-8-13-6-16(24-12(5)21)10(3)17(13)18-14(9(2)19(22)25-18)7-15(8)23-11(4)20/h9-10,13-18H,1,6-7H2,2-5H3/t9-,10+,13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyLJYLKGAKLSAVRU-DHXXLEEMSA-N
MW350.41 g/mol
LogP2.26
Rot. Bonds2

About [(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate

[(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate (PubChem CID 162871615) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate.

Molecular Properties

Compound Name[(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate
PubChem CID162871615
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate
SMILESC=C1[C@@H](OC(C)=O)C[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C19H26O6/c1-8-13-6-16(24-12(5)21)10(3)17(13)18-14(9(2)19(22)25-18)7-15(8)23-11(4)20/h9-10,13-18H,1,6-7H2,2-5H3/t9-,10+,13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyLJYLKGAKLSAVRU-DHXXLEEMSA-N
XLogP2.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate?
The IUPAC name of [(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate (CID 162871615) is [(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate.
What is the SMILES notation for [(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate?
The canonical SMILES for [(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate is C=C1[C@@H](OC(C)=O)C[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)[C@@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of [(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate?
The InChIKey is LJYLKGAKLSAVRU-DHXXLEEMSA-N. The full InChI is InChI=1S/C19H26O6/c1-8-13-6-16(24-12(5)21)10(3)17(13)18-14(9(2)19(22)25-18)7-15(8)23-11(4)20/h9-10,13-18H,1,6-7H2,2-5H3/t9-,10+,13-,14-,15-,16-,17-,18-/m0/s1.
What are the key properties of [(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate?
[(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate has a molecular weight of 350.41 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate is sourced from PubChem (CID 162871615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).