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

C23H32O8 — CID 13137391

IUPAC[(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
SMILESCC(=O)O[C@@]1(C)C[C@H](OC(=O)C(C)C)[C@@H]2[C@@H](OC(=O)[C@@]2(C)OC(C)=O)[C@@H]2C(C)=CC[C@@H]21
InChIInChI=1S/C23H32O8/c1-11(2)20(26)28-16-10-22(6,30-13(4)24)15-9-8-12(3)17(15)19-18(16)23(7,21(27)29-19)31-14(5)25/h8,11,15-19H,9-10H2,1-7H3/t15-,16-,17+,18+,19-,22-,23-/m0/s1
InChIKeyYNZANXMCWKBMJS-OEQVYJHJSA-N
MW436.50 g/mol
LogP2.73
Rot. Bonds4

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

[(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate (PubChem CID 13137391) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
PubChem CID13137391
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name[(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
SMILESCC(=O)O[C@@]1(C)C[C@H](OC(=O)C(C)C)[C@@H]2[C@@H](OC(=O)[C@@]2(C)OC(C)=O)[C@@H]2C(C)=CC[C@@H]21
InChIInChI=1S/C23H32O8/c1-11(2)20(26)28-16-10-22(6,30-13(4)24)15-9-8-12(3)17(15)19-18(16)23(7,21(27)29-19)31-14(5)25/h8,11,15-19H,9-10H2,1-7H3/t15-,16-,17+,18+,19-,22-,23-/m0/s1
InChIKeyYNZANXMCWKBMJS-OEQVYJHJSA-N
XLogP2.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aR,4S,6S,6aS,8R,9bS)-6-(Acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-((2S)-2-methyl-1-oxobutoxy)-2-oxoazuleno(4,5-b)furan-8-yl (2Z)-2-methyl-2-butenoate
CID 5281503
Arlatin
CID 131751858
Thapsivillosin F
CID 10436703
(6-Hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]uran-4-yl) acetate
CID 13895575
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 52949692
[(1R,2S,4S,5R,6S,7S,10S,13S)-4-acetyloxy-2-butanoyloxy-4,8,13-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradec-8-en-6-yl] octanoate
CID 71719413
Planaxool
CID 10429874
[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-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 14779516
[(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
1,4a,7-Trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[2',3':8,8a]azuleno[4,5-b]furan-8(4ah)-one
CID 566062
(3aR,4aS,6aS,7S,9aS,9bR)-5,6,6a,7,9a,9b-Hexahydro-1,4a,7-trimethyl-3H-oxireno(8,8a)azuleno(4,5-b)furan-8(4aH)-one
CID 11807014
[(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate
CID 23955811

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
The IUPAC name of [(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate (CID 13137391) is [(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate is CC(=O)O[C@@]1(C)C[C@H](OC(=O)C(C)C)[C@@H]2[C@@H](OC(=O)[C@@]2(C)OC(C)=O)[C@@H]2C(C)=CC[C@@H]21.
What is the InChIKey of [(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
The InChIKey is YNZANXMCWKBMJS-OEQVYJHJSA-N. The full InChI is InChI=1S/C23H32O8/c1-11(2)20(26)28-16-10-22(6,30-13(4)24)15-9-8-12(3)17(15)19-18(16)23(7,21(27)29-19)31-14(5)25/h8,11,15-19H,9-10H2,1-7H3/t15-,16-,17+,18+,19-,22-,23-/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
[(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate has a molecular weight of 436.50 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aS,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 13137391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).