[(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate

C27H38O9 — CID 163033276

IUPAC[(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@H]2C(=C1C)[C@@H]1OC(=O)[C@](C)(O)[C@H]1[C@H](OC(=O)[C@H](C)CC)C[C@@]2(C)OC(C)=O
InChIInChI=1S/C27H38O9/c1-9-13(3)23(29)33-18-11-17-20(15(18)5)22-21(27(8,32)25(31)35-22)19(34-24(30)14(4)10-2)12-26(17,7)36-16(6)28/h9,14,17-19,21-22,32H,10-12H2,1-8H3/b13-9+/t14-,17-,18+,19-,21+,22+,26-,27-/m1/s1
InChIKeyBALRXIOODPNKNW-JOAYUGBCSA-N
MW506.59 g/mol
LogP3.18
Rot. Bonds6

About [(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate

[(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate (PubChem CID 163033276) has the molecular formula C27H38O9 and a molecular weight of 506.59 g/mol. Its IUPAC name is [(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate
PubChem CID163033276
Molecular FormulaC27H38O9
Molecular Weight506.59 g/mol
Exact Mass506.25
IUPAC Name[(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@H]2C(=C1C)[C@@H]1OC(=O)[C@](C)(O)[C@H]1[C@H](OC(=O)[C@H](C)CC)C[C@@]2(C)OC(C)=O
InChIInChI=1S/C27H38O9/c1-9-13(3)23(29)33-18-11-17-20(15(18)5)22-21(27(8,32)25(31)35-22)19(34-24(30)14(4)10-2)12-26(17,7)36-16(6)28/h9,14,17-19,21-22,32H,10-12H2,1-8H3/b13-9+/t14-,17-,18+,19-,21+,22+,26-,27-/m1/s1
InChIKeyBALRXIOODPNKNW-JOAYUGBCSA-N
XLogP3.18
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.18
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 [(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate (CID 163033276) is [(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate is C/C=C(\C)C(=O)O[C@H]1C[C@@H]2C(=C1C)[C@@H]1OC(=O)[C@](C)(O)[C@H]1[C@H](OC(=O)[C@H](C)CC)C[C@@]2(C)OC(C)=O.
What is the InChIKey of [(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate?
The InChIKey is BALRXIOODPNKNW-JOAYUGBCSA-N. The full InChI is InChI=1S/C27H38O9/c1-9-13(3)23(29)33-18-11-17-20(15(18)5)22-21(27(8,32)25(31)35-22)19(34-24(30)14(4)10-2)12-26(17,7)36-16(6)28/h9,14,17-19,21-22,32H,10-12H2,1-8H3/b13-9+/t14-,17-,18+,19-,21+,22+,26-,27-/m1/s1.
What are the key properties of [(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate?
[(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate has a molecular weight of 506.59 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4R,6R,6aR,8S,9bR)-6-acetyloxy-3-hydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 163033276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).