(3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one

C23H40O7Si — CID 102518714

IUPAC(3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one
SMILESCC1(C)OCC2(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]34COC(=O)[C@H]3C[C@H](O)[C@H](O)[C@@H]24)CO1
InChIInChI=1S/C23H40O7Si/c1-20(2,3)31(6,7)30-16-8-9-22(11-28-21(4,5)29-12-22)18-17(25)15(24)10-14-19(26)27-13-23(14,16)18/h14-18,24-25H,8-13H2,1-7H3/t14-,15+,16-,17+,18+,23+/m1/s1
InChIKeyPQIJHCUALAROJB-XOFNMGDYSA-N
MW456.65 g/mol
LogP2.84
Rot. Bonds2

About (3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one

(3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one (PubChem CID 102518714) has the molecular formula C23H40O7Si and a molecular weight of 456.65 g/mol. Its IUPAC name is (3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one.

Molecular Properties

Compound Name(3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one
PubChem CID102518714
Molecular FormulaC23H40O7Si
Molecular Weight456.65 g/mol
Exact Mass456.25
IUPAC Name(3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one
SMILESCC1(C)OCC2(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]34COC(=O)[C@H]3C[C@H](O)[C@H](O)[C@@H]24)CO1
InChIInChI=1S/C23H40O7Si/c1-20(2,3)31(6,7)30-16-8-9-22(11-28-21(4,5)29-12-22)18-17(25)15(24)10-14-19(26)27-13-23(14,16)18/h14-18,24-25H,8-13H2,1-7H3/t14-,15+,16-,17+,18+,23+/m1/s1
InChIKeyPQIJHCUALAROJB-XOFNMGDYSA-N
XLogP2.84
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one?
The IUPAC name of (3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one (CID 102518714) is (3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one.
What is the SMILES notation for (3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one?
The canonical SMILES for (3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one is CC1(C)OCC2(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]34COC(=O)[C@H]3C[C@H](O)[C@H](O)[C@@H]24)CO1.
What is the InChIKey of (3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one?
The InChIKey is PQIJHCUALAROJB-XOFNMGDYSA-N. The full InChI is InChI=1S/C23H40O7Si/c1-20(2,3)31(6,7)30-16-8-9-22(11-28-21(4,5)29-12-22)18-17(25)15(24)10-14-19(26)27-13-23(14,16)18/h14-18,24-25H,8-13H2,1-7H3/t14-,15+,16-,17+,18+,23+/m1/s1.
What are the key properties of (3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one?
(3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one has a molecular weight of 456.65 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,5'S,6'R,6'aS,10'R,10'aS)-10'-[tert-butyl(dimethyl)silyl]oxy-5',6'-dihydroxy-2,2-dimethylspiro[1,3-dioxane-5,7'-3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran]-3'-one is sourced from PubChem (CID 102518714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).