[(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate

C19H26O7 — CID 24862582

IUPAC[(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@@H](OC(=O)C(C)(O)CO)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H26O7/c1-8-5-13(25-18(23)19(4,24)7-20)15-10(3)17(22)26-16(15)14-9(2)12(21)6-11(8)14/h10-16,20-21,24H,1-2,5-7H2,3-4H3/t10-,11-,12-,13-,14-,15+,16+,19?/m0/s1
InChIKeyXXTSIUYSUUNNEI-GCXOURRPSA-N
MW366.41 g/mol
LogP0.33
Rot. Bonds3

About [(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate

[(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate (PubChem CID 24862582) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate
PubChem CID24862582
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name[(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@@H](OC(=O)C(C)(O)CO)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H26O7/c1-8-5-13(25-18(23)19(4,24)7-20)15-10(3)17(22)26-16(15)14-9(2)12(21)6-11(8)14/h10-16,20-21,24H,1-2,5-7H2,3-4H3/t10-,11-,12-,13-,14-,15+,16+,19?/m0/s1
InChIKeyXXTSIUYSUUNNEI-GCXOURRPSA-N
XLogP0.33
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate?
The IUPAC name of [(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate (CID 24862582) is [(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate.
What is the SMILES notation for [(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate?
The canonical SMILES for [(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate is C=C1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@@H](OC(=O)C(C)(O)CO)CC(=C)[C@@H]2C[C@@H]1O.
What is the InChIKey of [(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate?
The InChIKey is XXTSIUYSUUNNEI-GCXOURRPSA-N. The full InChI is InChI=1S/C19H26O7/c1-8-5-13(25-18(23)19(4,24)7-20)15-10(3)17(22)26-16(15)14-9(2)12(21)6-11(8)14/h10-16,20-21,24H,1-2,5-7H2,3-4H3/t10-,11-,12-,13-,14-,15+,16+,19?/m0/s1.
What are the key properties of [(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate?
[(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate has a molecular weight of 366.41 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate is sourced from PubChem (CID 24862582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).