[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate

C24H32O9 — CID 14779519

IUPAC[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate
SMILESCC(=O)O[C@@]1(C)C[C@H](OC(=O)C=C(C)C)[C@@H]2[C@@H](OC(=O)[C@@]2(C)OC(C)=O)[C@@H]2C(C)=C[C@@H](O)[C@@H]21
InChIInChI=1S/C24H32O9/c1-11(2)8-17(28)30-16-10-23(6,32-13(4)25)19-15(27)9-12(3)18(19)21-20(16)24(7,22(29)31-21)33-14(5)26/h8-9,15-16,18-21,27H,10H2,1-7H3/t15-,16+,18-,19+,20-,21+,23+,24+/m1/s1
InChIKeyQGEPQUSTKHRROG-AUOWRKOTSA-N
MW464.51 g/mol
LogP2.01
Rot. Bonds4

About [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate

[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate (PubChem CID 14779519) has the molecular formula C24H32O9 and a molecular weight of 464.51 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate
PubChem CID14779519
Molecular FormulaC24H32O9
Molecular Weight464.51 g/mol
Exact Mass464.20
IUPAC Name[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate
SMILESCC(=O)O[C@@]1(C)C[C@H](OC(=O)C=C(C)C)[C@@H]2[C@@H](OC(=O)[C@@]2(C)OC(C)=O)[C@@H]2C(C)=C[C@@H](O)[C@@H]21
InChIInChI=1S/C24H32O9/c1-11(2)8-17(28)30-16-10-23(6,32-13(4)25)19-15(27)9-12(3)18(19)21-20(16)24(7,22(29)31-21)33-14(5)26/h8-9,15-16,18-21,27H,10H2,1-7H3/t15-,16+,18-,19+,20-,21+,23+,24+/m1/s1
InChIKeyQGEPQUSTKHRROG-AUOWRKOTSA-N
XLogP2.01
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate?
The IUPAC name of [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate (CID 14779519) is [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate is CC(=O)O[C@@]1(C)C[C@H](OC(=O)C=C(C)C)[C@@H]2[C@@H](OC(=O)[C@@]2(C)OC(C)=O)[C@@H]2C(C)=C[C@@H](O)[C@@H]21.
What is the InChIKey of [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate?
The InChIKey is QGEPQUSTKHRROG-AUOWRKOTSA-N. The full InChI is InChI=1S/C24H32O9/c1-11(2)8-17(28)30-16-10-23(6,32-13(4)25)19-15(27)9-12(3)18(19)21-20(16)24(7,22(29)31-21)33-14(5)26/h8-9,15-16,18-21,27H,10H2,1-7H3/t15-,16+,18-,19+,20-,21+,23+,24+/m1/s1.
What are the key properties of [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate?
[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate has a molecular weight of 464.51 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-7-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 14779519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).