(3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one

C18H30O3Si — CID 10663648

IUPAC(3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@H]1CC=C(O[Si](C)(C)C)[C@]12C
InChIInChI=1S/C18H30O3Si/c1-11-7-8-13-12(2)17(19)20-16(13)18(3)14(11)9-10-15(18)21-22(4,5)6/h10-14,16H,7-9H2,1-6H3/t11-,12-,13-,14+,16+,18-/m0/s1
InChIKeyVSLNOYQJUYXUQE-ZZWJJILESA-N
MW322.52 g/mol
LogP4.36
Rot. Bonds2

About (3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one

(3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 10663648) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is (3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID10663648
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Name(3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@H]1CC=C(O[Si](C)(C)C)[C@]12C
InChIInChI=1S/C18H30O3Si/c1-11-7-8-13-12(2)17(19)20-16(13)18(3)14(11)9-10-15(18)21-22(4,5)6/h10-14,16H,7-9H2,1-6H3/t11-,12-,13-,14+,16+,18-/m0/s1
InChIKeyVSLNOYQJUYXUQE-ZZWJJILESA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one (CID 10663648) is (3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one is C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@H]1CC=C(O[Si](C)(C)C)[C@]12C.
What is the InChIKey of (3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is VSLNOYQJUYXUQE-ZZWJJILESA-N. The full InChI is InChI=1S/C18H30O3Si/c1-11-7-8-13-12(2)17(19)20-16(13)18(3)14(11)9-10-15(18)21-22(4,5)6/h10-14,16H,7-9H2,1-6H3/t11-,12-,13-,14+,16+,18-/m0/s1.
What are the key properties of (3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one?
(3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 322.52 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 10663648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).