(3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one

C31H48O6Si2 — CID 134962459

IUPAC(3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C[C@@H](OCc2ccccc2)[C@@]2(O)[C@@H](OC(=O)[C@@]2(C)O[Si](C)(C)C)C2=C(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]12
InChIInChI=1S/C31H48O6Si2/c1-20-17-25(34-19-22-15-13-12-14-16-22)31(33)27(35-28(32)30(31,6)37-38(7,8)9)26-21(2)24(18-23(20)26)36-39(10,11)29(3,4)5/h12-16,23-25,27,33H,1,17-19H2,2-11H3/t23-,24-,25-,27+,30-,31-/m1/s1
InChIKeyLWAKTOXEBDIIJV-HQQCSXKQSA-N
MW572.89 g/mol
LogP6.53
Rot. Bonds7

About (3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one

(3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one (PubChem CID 134962459) has the molecular formula C31H48O6Si2 and a molecular weight of 572.89 g/mol. Its IUPAC name is (3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one
PubChem CID134962459
Molecular FormulaC31H48O6Si2
Molecular Weight572.89 g/mol
Exact Mass572.30
IUPAC Name(3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C[C@@H](OCc2ccccc2)[C@@]2(O)[C@@H](OC(=O)[C@@]2(C)O[Si](C)(C)C)C2=C(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]12
InChIInChI=1S/C31H48O6Si2/c1-20-17-25(34-19-22-15-13-12-14-16-22)31(33)27(35-28(32)30(31,6)37-38(7,8)9)26-21(2)24(18-23(20)26)36-39(10,11)29(3,4)5/h12-16,23-25,27,33H,1,17-19H2,2-11H3/t23-,24-,25-,27+,30-,31-/m1/s1
InChIKeyLWAKTOXEBDIIJV-HQQCSXKQSA-N
XLogP6.53
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.89
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one (CID 134962459) is (3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one is C=C1C[C@@H](OCc2ccccc2)[C@@]2(O)[C@@H](OC(=O)[C@@]2(C)O[Si](C)(C)C)C2=C(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]12.
What is the InChIKey of (3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one?
The InChIKey is LWAKTOXEBDIIJV-HQQCSXKQSA-N. The full InChI is InChI=1S/C31H48O6Si2/c1-20-17-25(34-19-22-15-13-12-14-16-22)31(33)27(35-28(32)30(31,6)37-38(7,8)9)26-21(2)24(18-23(20)26)36-39(10,11)29(3,4)5/h12-16,23-25,27,33H,1,17-19H2,2-11H3/t23-,24-,25-,27+,30-,31-/m1/s1.
What are the key properties of (3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one?
(3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one has a molecular weight of 572.89 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 134962459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).