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

C18H32O4Si — CID 162406240

IUPAC(3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2CC(=O)O[C@@H]2[C@@H]2[C@H]1CC[C@H]2O
InChIInChI=1S/C18H32O4Si/c1-18(2,3)23(4,5)22-14-9-6-11-10-15(20)21-17(11)16-12(14)7-8-13(16)19/h11-14,16-17,19H,6-10H2,1-5H3/t11-,12-,13+,14-,16+,17-/m0/s1
InChIKeyBOMJDJFQOUXKDQ-TTZWVMEKSA-N
MW340.54 g/mol
LogP3.49
Rot. Bonds2

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

(3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 162406240) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is (3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID162406240
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Name(3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2CC(=O)O[C@@H]2[C@@H]2[C@H]1CC[C@H]2O
InChIInChI=1S/C18H32O4Si/c1-18(2,3)23(4,5)22-14-9-6-11-10-15(20)21-17(11)16-12(14)7-8-13(16)19/h11-14,16-17,19H,6-10H2,1-5H3/t11-,12-,13+,14-,16+,17-/m0/s1
InChIKeyBOMJDJFQOUXKDQ-TTZWVMEKSA-N
XLogP3.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,3aR,4S,6R,6aR,9R,9aS,9bS)-4,9-dihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 76311764
(3S,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 76329873
[(1S,3aR,5R,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
CID 10314291
(3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 14137524
(1S,3aR,5S,5aS,8S,8aS,9aR)-8-hydroxy-8a-(hydroxymethyl)-1,5-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
CID 101630675
[(1S,3aR,5S,5aS,8S,8aS,9aR)-8a-(hydroxymethyl)-1,5-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,7-b]furan-8-yl] acetate
CID 101630677
[(1S,3aR,5S,5aS,8S,8aS,9aR)-8-hydroxy-1,5-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-8a-yl]methyl acetate
CID 101630868
5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847974
(1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847976
(1S,3aR,5R,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847977
[(1R,3aR,5R,5aS,6S,8R,8aS,9aR)-8-hydroxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
CID 163019049
[(1R,3aR,5R,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
CID 163029573

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one (CID 162406240) is (3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2CC(=O)O[C@@H]2[C@@H]2[C@H]1CC[C@H]2O.
What is the InChIKey of (3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is BOMJDJFQOUXKDQ-TTZWVMEKSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-18(2,3)23(4,5)22-14-9-6-11-10-15(20)21-17(11)16-12(14)7-8-13(16)19/h11-14,16-17,19H,6-10H2,1-5H3/t11-,12-,13+,14-,16+,17-/m0/s1.
What are the key properties of (3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one?
(3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 340.54 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 162406240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).