[(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate

C24H24O7 — CID 25149680

IUPAC[(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate
SMILESCC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C24H24O7/c1-12-10-16(26)18-13(2)11-17(29-22(27)15-8-6-5-7-9-15)20-21(19(12)18)30-23(28)24(20,4)31-14(3)25/h5-10,17,19-21H,11H2,1-4H3/t17-,19+,20+,21-,24-/m0/s1
InChIKeyAXEYDQJDBPTEEC-DXGKXZIESA-N
MW424.45 g/mol
LogP2.94
Rot. Bonds3

About [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate

[(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate (PubChem CID 25149680) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate.

Molecular Properties

Compound Name[(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate
PubChem CID25149680
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Name[(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate
SMILESCC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C24H24O7/c1-12-10-16(26)18-13(2)11-17(29-22(27)15-8-6-5-7-9-15)20-21(19(12)18)30-23(28)24(20,4)31-14(3)25/h5-10,17,19-21H,11H2,1-4H3/t17-,19+,20+,21-,24-/m0/s1
InChIKeyAXEYDQJDBPTEEC-DXGKXZIESA-N
XLogP2.94
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate with MolForge

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Related Compounds

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CID 6819
Diacetyl benzoyl lathyrol
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1,2-Benzenedicarboxylic acid, 1,2-bis[(tetrahydro-2-furanyl)methyl] ester
CID 102991
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-8-yl benzoate
CID 46919027
Grandiuvarone A
CID 11507728
(2-Oxooxolan-3-yl) 4-propan-2-ylbenzoate
CID 16285858
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-8-yl 4-methylbenzoate
CID 52941188
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-((Z)-2-methylbut-2-enoyloxy)-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-6-yl benzoate
CID 52942387
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-((Z)-2-methylbut-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl benzoate
CID 52943585
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-8-yl 3-methylbenzoate
CID 52947264
[2-[[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]oxy]-2-oxoethyl] benzoate
CID 155927410

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate?
The IUPAC name of [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate (CID 25149680) is [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate.
What is the SMILES notation for [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate?
The canonical SMILES for [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate is CC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)c3ccccc3)[C@H]21.
What is the InChIKey of [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate?
The InChIKey is AXEYDQJDBPTEEC-DXGKXZIESA-N. The full InChI is InChI=1S/C24H24O7/c1-12-10-16(26)18-13(2)11-17(29-22(27)15-8-6-5-7-9-15)20-21(19(12)18)30-23(28)24(20,4)31-14(3)25/h5-10,17,19-21H,11H2,1-4H3/t17-,19+,20+,21-,24-/m0/s1.
What are the key properties of [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate?
[(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate has a molecular weight of 424.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] benzoate is sourced from PubChem (CID 25149680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).