[(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate

C19H26O8 — CID 145436111

IUPAC[(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate
SMILESCCCC(=O)O[C@H]1CC(OC(C)=O)[C@@H]2C[C@@H](O)C(C)=C2C2OC(=O)CC21O
InChIInChI=1S/C19H26O8/c1-4-5-15(22)26-14-7-13(25-10(3)20)11-6-12(21)9(2)17(11)18-19(14,24)8-16(23)27-18/h11-14,18,21,24H,4-8H2,1-3H3/t11-,12+,13?,14-,18?,19?/m0/s1
InChIKeyUSOBPBFCBBPRBF-AGWXHUBCSA-N
MW382.41 g/mol
LogP0.78
Rot. Bonds4

About [(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate

[(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate (PubChem CID 145436111) has the molecular formula C19H26O8 and a molecular weight of 382.41 g/mol. Its IUPAC name is [(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate.

Molecular Properties

Compound Name[(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate
PubChem CID145436111
Molecular FormulaC19H26O8
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name[(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate
SMILESCCCC(=O)O[C@H]1CC(OC(C)=O)[C@@H]2C[C@@H](O)C(C)=C2C2OC(=O)CC21O
InChIInChI=1S/C19H26O8/c1-4-5-15(22)26-14-7-13(25-10(3)20)11-6-12(21)9(2)17(11)18-19(14,24)8-16(23)27-18/h11-14,18,21,24H,4-8H2,1-3H3/t11-,12+,13?,14-,18?,19?/m0/s1
InChIKeyUSOBPBFCBBPRBF-AGWXHUBCSA-N
XLogP0.78
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate?
The IUPAC name of [(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate (CID 145436111) is [(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate.
What is the SMILES notation for [(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate?
The canonical SMILES for [(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate is CCCC(=O)O[C@H]1CC(OC(C)=O)[C@@H]2C[C@@H](O)C(C)=C2C2OC(=O)CC21O.
What is the InChIKey of [(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate?
The InChIKey is USOBPBFCBBPRBF-AGWXHUBCSA-N. The full InChI is InChI=1S/C19H26O8/c1-4-5-15(22)26-14-7-13(25-10(3)20)11-6-12(21)9(2)17(11)18-19(14,24)8-16(23)27-18/h11-14,18,21,24H,4-8H2,1-3H3/t11-,12+,13?,14-,18?,19?/m0/s1.
What are the key properties of [(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate?
[(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate has a molecular weight of 382.41 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate is sourced from PubChem (CID 145436111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).