(1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione

C20H30O6Si — CID 53344063

IUPAC(1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC=C2[C@]13CC(=O)O[C@H](C3)[C@@]1(O)C(=O)OC[C@@]21C
InChIInChI=1S/C20H30O6Si/c1-17(2,3)27(5,6)26-13-8-7-12-18(4)11-24-16(22)20(18,23)14-9-19(12,13)10-15(21)25-14/h7,13-14,23H,8-11H2,1-6H3/t13-,14-,18+,19+,20-/m1/s1
InChIKeyBDELTGGJOPKDLG-SZPOEPLOSA-N
MW394.54 g/mol
LogP2.71
Rot. Bonds2

About (1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione

(1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione (PubChem CID 53344063) has the molecular formula C20H30O6Si and a molecular weight of 394.54 g/mol. Its IUPAC name is (1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione.

Molecular Properties

Compound Name(1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione
PubChem CID53344063
Molecular FormulaC20H30O6Si
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name(1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC=C2[C@]13CC(=O)O[C@H](C3)[C@@]1(O)C(=O)OC[C@@]21C
InChIInChI=1S/C20H30O6Si/c1-17(2,3)27(5,6)26-13-8-7-12-18(4)11-24-16(22)20(18,23)14-9-19(12,13)10-15(21)25-14/h7,13-14,23H,8-11H2,1-6H3/t13-,14-,18+,19+,20-/m1/s1
InChIKeyBDELTGGJOPKDLG-SZPOEPLOSA-N
XLogP2.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
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,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione?
The IUPAC name of (1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione (CID 53344063) is (1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione.
What is the SMILES notation for (1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione?
The canonical SMILES for (1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione is CC(C)(C)[Si](C)(C)O[C@@H]1CC=C2[C@]13CC(=O)O[C@H](C3)[C@@]1(O)C(=O)OC[C@@]21C.
What is the InChIKey of (1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione?
The InChIKey is BDELTGGJOPKDLG-SZPOEPLOSA-N. The full InChI is InChI=1S/C20H30O6Si/c1-17(2,3)27(5,6)26-13-8-7-12-18(4)11-24-16(22)20(18,23)14-9-19(12,13)10-15(21)25-14/h7,13-14,23H,8-11H2,1-6H3/t13-,14-,18+,19+,20-/m1/s1.
What are the key properties of (1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione?
(1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione has a molecular weight of 394.54 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione is sourced from PubChem (CID 53344063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).