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

C27H52O5Si3 — CID 44604437

IUPAC(3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O5Si3/c1-18-20-15-16-26(6,31-33(7,8)9)27(32-34(10,11)12)17-21(30-35(13,14)25(3,4)5)19(2)22(27)23(20)29-24(18)28/h18,20-21,23H,15-17H2,1-14H3/t18-,20-,21+,23-,26+,27-/m0/s1
InChIKeyPVMZCADKQUILQR-XQGLPNRJSA-N
MW540.97 g/mol
LogP7.27
Rot. Bonds6

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

(3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 44604437) has the molecular formula C27H52O5Si3 and a molecular weight of 540.97 g/mol. Its IUPAC name is (3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID44604437
Molecular FormulaC27H52O5Si3
Molecular Weight540.97 g/mol
Exact Mass540.31
IUPAC Name(3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O5Si3/c1-18-20-15-16-26(6,31-33(7,8)9)27(32-34(10,11)12)17-21(30-35(13,14)25(3,4)5)19(2)22(27)23(20)29-24(18)28/h18,20-21,23H,15-17H2,1-14H3/t18-,20-,21+,23-,26+,27-/m0/s1
InChIKeyPVMZCADKQUILQR-XQGLPNRJSA-N
XLogP7.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one (CID 44604437) is (3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one is CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is PVMZCADKQUILQR-XQGLPNRJSA-N. The full InChI is InChI=1S/C27H52O5Si3/c1-18-20-15-16-26(6,31-33(7,8)9)27(32-34(10,11)12)17-21(30-35(13,14)25(3,4)5)19(2)22(27)23(20)29-24(18)28/h18,20-21,23H,15-17H2,1-14H3/t18-,20-,21+,23-,26+,27-/m0/s1.
What are the key properties of (3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
(3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 540.97 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6,6a-bis(trimethylsilyloxy)-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 44604437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).