[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate

C20H26O6 — CID 24862586

IUPAC[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@H](OC(=O)CC(C)(C)O)[C@@H]12
InChIInChI=1S/C20H26O6/c1-9-6-14(25-15(22)8-20(4,5)24)17-11(3)19(23)26-18(17)16-10(2)13(21)7-12(9)16/h12-14,16-18,21,24H,1-3,6-8H2,4-5H3/t12-,13-,14-,16-,17+,18+/m0/s1
InChIKeyFSKLYZXJGAAEQB-MGLAFYJRSA-N
MW362.42 g/mol
LogP1.67
Rot. Bonds3

About [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate

[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate (PubChem CID 24862586) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate
PubChem CID24862586
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@H](OC(=O)CC(C)(C)O)[C@@H]12
InChIInChI=1S/C20H26O6/c1-9-6-14(25-15(22)8-20(4,5)24)17-11(3)19(23)26-18(17)16-10(2)13(21)7-12(9)16/h12-14,16-18,21,24H,1-3,6-8H2,4-5H3/t12-,13-,14-,16-,17+,18+/m0/s1
InChIKeyFSKLYZXJGAAEQB-MGLAFYJRSA-N
XLogP1.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate?
The IUPAC name of [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate (CID 24862586) is [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate?
The canonical SMILES for [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate is C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@H](OC(=O)CC(C)(C)O)[C@@H]12.
What is the InChIKey of [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate?
The InChIKey is FSKLYZXJGAAEQB-MGLAFYJRSA-N. The full InChI is InChI=1S/C20H26O6/c1-9-6-14(25-15(22)8-20(4,5)24)17-11(3)19(23)26-18(17)16-10(2)13(21)7-12(9)16/h12-14,16-18,21,24H,1-3,6-8H2,4-5H3/t12-,13-,14-,16-,17+,18+/m0/s1.
What are the key properties of [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate?
[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate has a molecular weight of 362.42 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 24862586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).