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

C31H50O7Si2 — CID 139125389

IUPAC(3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one
SMILESCC1=C2[C@@H]3OC(=O)[C@@](C)(O[Si](C)(C)C)[C@@]3(O)[C@H](OCc3ccccc3)C[C@](C)(O)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H50O7Si2/c1-20-23(37-40(10,11)28(2,3)4)17-22-25(20)26-31(34,30(6,27(32)36-26)38-39(7,8)9)24(18-29(22,5)33)35-19-21-15-13-12-14-16-21/h12-16,22-24,26,33-34H,17-19H2,1-11H3/t22-,23+,24+,26-,29-,30+,31+/m0/s1
InChIKeyYSDAFYLMDLMFGM-TXGBSJGLSA-N
MW590.91 g/mol
LogP5.72
Rot. Bonds7

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

(3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one (PubChem CID 139125389) has the molecular formula C31H50O7Si2 and a molecular weight of 590.91 g/mol. Its IUPAC name is (3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one
PubChem CID139125389
Molecular FormulaC31H50O7Si2
Molecular Weight590.91 g/mol
Exact Mass590.31
IUPAC Name(3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one
SMILESCC1=C2[C@@H]3OC(=O)[C@@](C)(O[Si](C)(C)C)[C@@]3(O)[C@H](OCc3ccccc3)C[C@](C)(O)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H50O7Si2/c1-20-23(37-40(10,11)28(2,3)4)17-22-25(20)26-31(34,30(6,27(32)36-26)38-39(7,8)9)24(18-29(22,5)33)35-19-21-15-13-12-14-16-21/h12-16,22-24,26,33-34H,17-19H2,1-11H3/t22-,23+,24+,26-,29-,30+,31+/m0/s1
InChIKeyYSDAFYLMDLMFGM-TXGBSJGLSA-N
XLogP5.72
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.91
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one (CID 139125389) is (3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-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,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one is CC1=C2[C@@H]3OC(=O)[C@@](C)(O[Si](C)(C)C)[C@@]3(O)[C@H](OCc3ccccc3)C[C@](C)(O)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one?
The InChIKey is YSDAFYLMDLMFGM-TXGBSJGLSA-N. The full InChI is InChI=1S/C31H50O7Si2/c1-20-23(37-40(10,11)28(2,3)4)17-22-25(20)26-31(34,30(6,27(32)36-26)38-39(7,8)9)24(18-29(22,5)33)35-19-21-15-13-12-14-16-21/h12-16,22-24,26,33-34H,17-19H2,1-11H3/t22-,23+,24+,26-,29-,30+,31+/m0/s1.
What are the key properties of (3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one?
(3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one has a molecular weight of 590.91 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 139125389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).