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

C21H38O4Si — CID 11090253

IUPAC(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
SMILESC[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-12-14-9-10-21(6,23)15-11-16(25-26(7,8)20(3,4)5)13(2)17(15)18(14)24-19(12)22/h12-18,23H,9-11H2,1-8H3/t12-,13+,14-,15+,16-,17-,18-,21+/m0/s1
InChIKeyYQKPAXXHCNTRST-NACXYNGLSA-N
MW382.62 g/mol
LogP4.37
Rot. Bonds2

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

(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one (PubChem CID 11090253) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
PubChem CID11090253
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
SMILESC[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-12-14-9-10-21(6,23)15-11-16(25-26(7,8)20(3,4)5)13(2)17(15)18(14)24-19(12)22/h12-18,23H,9-11H2,1-8H3/t12-,13+,14-,15+,16-,17-,18-,21+/m0/s1
InChIKeyYQKPAXXHCNTRST-NACXYNGLSA-N
XLogP4.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one (CID 11090253) is (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one is C[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
The InChIKey is YQKPAXXHCNTRST-NACXYNGLSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-12-14-9-10-21(6,23)15-11-16(25-26(7,8)20(3,4)5)13(2)17(15)18(14)24-19(12)22/h12-18,23H,9-11H2,1-8H3/t12-,13+,14-,15+,16-,17-,18-,21+/m0/s1.
What are the key properties of (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
(3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one has a molecular weight of 382.62 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aR,8S,9S,9aS,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 11090253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).