[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate

C26H40O10 — CID 46174179

IUPAC[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate
SMILESCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)C(C)CC)[C@H](C)[C@H]2[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O
InChIInChI=1S/C26H40O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h13-14,16-18,20-21,31-32H,8-12H2,1-7H3/t13?,14-,16-,17+,18-,20+,21-,24-,25+,26+/m0/s1
InChIKeyOUYQBHDYZDICNU-WLAYSGDQSA-N
MW512.60 g/mol
LogP2.06
Rot. Bonds7

About [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate

[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate (PubChem CID 46174179) has the molecular formula C26H40O10 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate
PubChem CID46174179
Molecular FormulaC26H40O10
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate
SMILESCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)C(C)CC)[C@H](C)[C@H]2[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O
InChIInChI=1S/C26H40O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h13-14,16-18,20-21,31-32H,8-12H2,1-7H3/t13?,14-,16-,17+,18-,20+,21-,24-,25+,26+/m0/s1
InChIKeyOUYQBHDYZDICNU-WLAYSGDQSA-N
XLogP2.06
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate?
The IUPAC name of [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate (CID 46174179) is [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate?
The canonical SMILES for [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate is CCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)C(C)CC)[C@H](C)[C@H]2[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O.
What is the InChIKey of [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate?
The InChIKey is OUYQBHDYZDICNU-WLAYSGDQSA-N. The full InChI is InChI=1S/C26H40O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h13-14,16-18,20-21,31-32H,8-12H2,1-7H3/t13?,14-,16-,17+,18-,20+,21-,24-,25+,26+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate?
[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate has a molecular weight of 512.60 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate is sourced from PubChem (CID 46174179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).