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

C21H34O6Si — CID 11811681

IUPAC(1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one
SMILESCC1=C[C@@H]2OC(=O)[C@@]3([C@@H](O)C[C@@H]4[C@@H](O)[C@]13OC4(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O6Si/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/h9,12-16,22-23H,10H2,1-8H3/t12-,13+,14+,15-,16+,20-,21-/m1/s1
InChIKeyPUYJJCKAZCYCQO-XVCPJFELSA-N
MW410.58 g/mol
LogP2.54
Rot. Bonds2

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

(1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one (PubChem CID 11811681) has the molecular formula C21H34O6Si and a molecular weight of 410.58 g/mol. Its IUPAC name is (1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one.

Molecular Properties

Compound Name(1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one
PubChem CID11811681
Molecular FormulaC21H34O6Si
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Name(1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one
SMILESCC1=C[C@@H]2OC(=O)[C@@]3([C@@H](O)C[C@@H]4[C@@H](O)[C@]13OC4(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O6Si/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/h9,12-16,22-23H,10H2,1-8H3/t12-,13+,14+,15-,16+,20-,21-/m1/s1
InChIKeyPUYJJCKAZCYCQO-XVCPJFELSA-N
XLogP2.54
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one?
The IUPAC name of (1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one (CID 11811681) is (1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one.
What is the SMILES notation for (1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one?
The canonical SMILES for (1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one is CC1=C[C@@H]2OC(=O)[C@@]3([C@@H](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,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one?
The InChIKey is PUYJJCKAZCYCQO-XVCPJFELSA-N. The full InChI is InChI=1S/C21H34O6Si/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/h9,12-16,22-23H,10H2,1-8H3/t12-,13+,14+,15-,16+,20-,21-/m1/s1.
What are the key properties of (1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one?
(1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one has a molecular weight of 410.58 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one is sourced from PubChem (CID 11811681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).