(3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione

C24H42O6Si — CID 101425659

IUPAC(3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione
SMILESC[C@@H]1C(=O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2OC3(CCCCC3)O[C@]2(C)C1=O
InChIInChI=1S/C24H42O6Si/c1-15-18(29-31(8,9)22(4,5)6)17(3)27-21(26)16(2)19(25)23(7)20(15)28-24(30-23)13-11-10-12-14-24/h15-18,20H,10-14H2,1-9H3/t15-,16-,17+,18-,20+,23+/m0/s1
InChIKeyPOWUHMXHXYXYLC-DMCRJLAESA-N
MW454.68 g/mol
LogP5.00
Rot. Bonds2

About (3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione

(3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione (PubChem CID 101425659) has the molecular formula C24H42O6Si and a molecular weight of 454.68 g/mol. Its IUPAC name is (3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione.

Molecular Properties

Compound Name(3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione
PubChem CID101425659
Molecular FormulaC24H42O6Si
Molecular Weight454.68 g/mol
Exact Mass454.28
IUPAC Name(3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione
SMILESC[C@@H]1C(=O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2OC3(CCCCC3)O[C@]2(C)C1=O
InChIInChI=1S/C24H42O6Si/c1-15-18(29-31(8,9)22(4,5)6)17(3)27-21(26)16(2)19(25)23(7)20(15)28-24(30-23)13-11-10-12-14-24/h15-18,20H,10-14H2,1-9H3/t15-,16-,17+,18-,20+,23+/m0/s1
InChIKeyPOWUHMXHXYXYLC-DMCRJLAESA-N
XLogP5.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.68
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione?
The IUPAC name of (3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione (CID 101425659) is (3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione.
What is the SMILES notation for (3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione?
The canonical SMILES for (3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione is C[C@@H]1C(=O)O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2OC3(CCCCC3)O[C@]2(C)C1=O.
What is the InChIKey of (3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione?
The InChIKey is POWUHMXHXYXYLC-DMCRJLAESA-N. The full InChI is InChI=1S/C24H42O6Si/c1-15-18(29-31(8,9)22(4,5)6)17(3)27-21(26)16(2)19(25)23(7)20(15)28-24(30-23)13-11-10-12-14-24/h15-18,20H,10-14H2,1-9H3/t15-,16-,17+,18-,20+,23+/m0/s1.
What are the key properties of (3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione?
(3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione has a molecular weight of 454.68 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,8R,9S,10R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-3a,5,8,10-tetramethylspiro[8,9,10,10a-tetrahydro-[1,3]dioxolo[4,5-e]oxonine-2,1'-cyclohexane]-4,6-dione is sourced from PubChem (CID 101425659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).