[(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate

C31H50O6Si2 — CID 10886334

IUPAC[(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C31H50O6Si2/c1-18-15-24(35-28(32)19(2)17-34-38(11,12)30(5,6)7)26-21(4)29(33)36-27(26)25-20(3)23(16-22(18)25)37-39(13,14)31(8,9)10/h22-27H,1-4,15-17H2,5-14H3/t22-,23-,24-,25-,26+,27+/m0/s1
InChIKeyYEBOBHPSYSODMX-DYIJDPQUSA-N
MW574.91 g/mol
LogP7.12
Rot. Bonds7

About [(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate

[(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate (PubChem CID 10886334) has the molecular formula C31H50O6Si2 and a molecular weight of 574.91 g/mol. Its IUPAC name is [(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate.

Molecular Properties

Compound Name[(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate
PubChem CID10886334
Molecular FormulaC31H50O6Si2
Molecular Weight574.91 g/mol
Exact Mass574.31
IUPAC Name[(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C31H50O6Si2/c1-18-15-24(35-28(32)19(2)17-34-38(11,12)30(5,6)7)26-21(4)29(33)36-27(26)25-20(3)23(16-22(18)25)37-39(13,14)31(8,9)10/h22-27H,1-4,15-17H2,5-14H3/t22-,23-,24-,25-,26+,27+/m0/s1
InChIKeyYEBOBHPSYSODMX-DYIJDPQUSA-N
XLogP7.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.91
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate 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

Cynaropicrin
CID 119093
Saupirin
CID 181128
Zaluzanin D
CID 12445012
[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate
CID 24862586
(1S,2R,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide
CID 54669754
(1S,2S,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide
CID 54669755
(3,6,9-Trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl) acetate
CID 12445011
Hemistepsin
CID 10043230
[(3aR,4S,6aR,8S,9aR,9bR)-8-(methoxymethoxy)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 76317573
[(3aR,4S,6aR,8S,9aR,9bR)-8-(methoxymethoxy)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(methoxymethoxymethyl)prop-2-enoate
CID 76321300
[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate
CID 164614221
[(3aS,5R,5aS,6S,8R,8aS,9aR)-5,8a-dimethyl-1-methylidene-6-(2-methylpropanoyloxy)-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate
CID 164623157

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate?
The IUPAC name of [(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate (CID 10886334) is [(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate.
What is the SMILES notation for [(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate?
The canonical SMILES for [(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate is C=C(CO[Si](C)(C)C(C)(C)C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21.
What is the InChIKey of [(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate?
The InChIKey is YEBOBHPSYSODMX-DYIJDPQUSA-N. The full InChI is InChI=1S/C31H50O6Si2/c1-18-15-24(35-28(32)19(2)17-34-38(11,12)30(5,6)7)26-21(4)29(33)36-27(26)25-20(3)23(16-22(18)25)37-39(13,14)31(8,9)10/h22-27H,1-4,15-17H2,5-14H3/t22-,23-,24-,25-,26+,27+/m0/s1.
What are the key properties of [(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate?
[(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate has a molecular weight of 574.91 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate is sourced from PubChem (CID 10886334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).