(1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione

C21H32O6Si — CID 10905646

IUPAC(1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione
SMILESCC1=C[C@@H]2OC(=O)[C@@]3(C(=O)C[C@@H]4[C@@H](O)[C@]13OC4(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O6Si/c1-11-9-13-16(26-28(7,8)18(2,3)4)20(17(24)25-13)14(22)10-12-15(23)21(11,20)27-19(12,5)6/h9,12-13,15-16,23H,10H2,1-8H3/t12-,13+,15-,16-,20-,21-/m1/s1
InChIKeyZORCTVUBGSXOFC-CVHPSYSKSA-N
MW408.57 g/mol
LogP2.75
Rot. Bonds2

About (1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione

(1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione (PubChem CID 10905646) has the molecular formula C21H32O6Si and a molecular weight of 408.57 g/mol. Its IUPAC name is (1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione.

Molecular Properties

Compound Name(1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione
PubChem CID10905646
Molecular FormulaC21H32O6Si
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name(1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione
SMILESCC1=C[C@@H]2OC(=O)[C@@]3(C(=O)C[C@@H]4[C@@H](O)[C@]13OC4(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O6Si/c1-11-9-13-16(26-28(7,8)18(2,3)4)20(17(24)25-13)14(22)10-12-15(23)21(11,20)27-19(12,5)6/h9,12-13,15-16,23H,10H2,1-8H3/t12-,13+,15-,16-,20-,21-/m1/s1
InChIKeyZORCTVUBGSXOFC-CVHPSYSKSA-N
XLogP2.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione?
The IUPAC name of (1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione (CID 10905646) is (1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione.
What is the SMILES notation for (1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione?
The canonical SMILES for (1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione is CC1=C[C@@H]2OC(=O)[C@@]3(C(=O)C[C@@H]4[C@@H](O)[C@]13OC4(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione?
The InChIKey is ZORCTVUBGSXOFC-CVHPSYSKSA-N. The full InChI is InChI=1S/C21H32O6Si/c1-11-9-13-16(26-28(7,8)18(2,3)4)20(17(24)25-13)14(22)10-12-15(23)21(11,20)27-19(12,5)6/h9,12-13,15-16,23H,10H2,1-8H3/t12-,13+,15-,16-,20-,21-/m1/s1.
What are the key properties of (1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione?
(1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione has a molecular weight of 408.57 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione is sourced from PubChem (CID 10905646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).