[(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate

C20H26O5 — CID 162881808

IUPAC[(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate
SMILESC=C1[C@H]2C(=C(COC(=O)[C@H](C)CC)CC[C@H]3C(=C)C(=O)O[C@H]23)C[C@@H]1O
InChIInChI=1S/C20H26O5/c1-5-10(2)19(22)24-9-13-6-7-14-11(3)20(23)25-18(14)17-12(4)16(21)8-15(13)17/h10,14,16-18,21H,3-9H2,1-2H3/t10-,14+,16+,17+,18+/m1/s1
InChIKeyNVGARXGCRUNCLV-RBZPAKRASA-N
MW346.42 g/mol
LogP2.70
Rot. Bonds4

About [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate

[(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate (PubChem CID 162881808) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate
PubChem CID162881808
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate
SMILESC=C1[C@H]2C(=C(COC(=O)[C@H](C)CC)CC[C@H]3C(=C)C(=O)O[C@H]23)C[C@@H]1O
InChIInChI=1S/C20H26O5/c1-5-10(2)19(22)24-9-13-6-7-14-11(3)20(23)25-18(14)17-12(4)16(21)8-15(13)17/h10,14,16-18,21H,3-9H2,1-2H3/t10-,14+,16+,17+,18+/m1/s1
InChIKeyNVGARXGCRUNCLV-RBZPAKRASA-N
XLogP2.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate?
The IUPAC name of [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate (CID 162881808) is [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate.
What is the SMILES notation for [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate?
The canonical SMILES for [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate is C=C1[C@H]2C(=C(COC(=O)[C@H](C)CC)CC[C@H]3C(=C)C(=O)O[C@H]23)C[C@@H]1O.
What is the InChIKey of [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate?
The InChIKey is NVGARXGCRUNCLV-RBZPAKRASA-N. The full InChI is InChI=1S/C20H26O5/c1-5-10(2)19(22)24-9-13-6-7-14-11(3)20(23)25-18(14)17-12(4)16(21)8-15(13)17/h10,14,16-18,21H,3-9H2,1-2H3/t10-,14+,16+,17+,18+/m1/s1.
What are the key properties of [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate?
[(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate has a molecular weight of 346.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate is sourced from PubChem (CID 162881808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).