(4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione

C21H30O4Si — CID 14931255

IUPAC(4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione
SMILESCC1(C)OCC2(CO1)CC1=C(C2)[C@@H]([Si](C)(C)C)[C@H]2C(=O)C=CC(=O)[C@H]2C1
InChIInChI=1S/C21H30O4Si/c1-20(2)24-11-21(12-25-20)9-13-8-14-16(22)6-7-17(23)18(14)19(15(13)10-21)26(3,4)5/h6-7,14,18-19H,8-12H2,1-5H3/t14-,18-,19-/m1/s1
InChIKeyXTJILWAHVIWKOH-NIKGAXFTSA-N
MW374.55 g/mol
LogP3.90
Rot. Bonds1

About (4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione

(4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione (PubChem CID 14931255) has the molecular formula C21H30O4Si and a molecular weight of 374.55 g/mol. Its IUPAC name is (4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione.

Molecular Properties

Compound Name(4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione
PubChem CID14931255
Molecular FormulaC21H30O4Si
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Name(4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione
SMILESCC1(C)OCC2(CO1)CC1=C(C2)[C@@H]([Si](C)(C)C)[C@H]2C(=O)C=CC(=O)[C@H]2C1
InChIInChI=1S/C21H30O4Si/c1-20(2)24-11-21(12-25-20)9-13-8-14-16(22)6-7-17(23)18(14)19(15(13)10-21)26(3,4)5/h6-7,14,18-19H,8-12H2,1-5H3/t14-,18-,19-/m1/s1
InChIKeyXTJILWAHVIWKOH-NIKGAXFTSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione?
The IUPAC name of (4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione (CID 14931255) is (4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione.
What is the SMILES notation for (4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione?
The canonical SMILES for (4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione is CC1(C)OCC2(CO1)CC1=C(C2)[C@@H]([Si](C)(C)C)[C@H]2C(=O)C=CC(=O)[C@H]2C1.
What is the InChIKey of (4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione?
The InChIKey is XTJILWAHVIWKOH-NIKGAXFTSA-N. The full InChI is InChI=1S/C21H30O4Si/c1-20(2)24-11-21(12-25-20)9-13-8-14-16(22)6-7-17(23)18(14)19(15(13)10-21)26(3,4)5/h6-7,14,18-19H,8-12H2,1-5H3/t14-,18-,19-/m1/s1.
What are the key properties of (4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione?
(4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione has a molecular weight of 374.55 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,4a,8a,9-hexahydrocyclopenta[g]naphthalene-2,5'-1,3-dioxane]-5,8-dione is sourced from PubChem (CID 14931255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).