(1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C31H50O6Si — CID 59027069

IUPAC(1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H]3COC(C)(C)O3)C/C=C/C(O[Si](C)(C)C(C)(C)C)C1)O2
InChIInChI=1S/C31H50O6Si/c1-23-13-9-14-24-15-10-16-25(34-24)17-12-20-29(32)35-27(28-22-33-31(5,6)36-28)19-11-18-26(21-23)37-38(7,8)30(2,3)4/h10-12,16,18,20,24-28H,1,9,13-15,17,19,21-22H2,2-8H3/b18-11+,20-12-/t24-,25+,26?,27+,28-/m1/s1
InChIKeyORILLOXEGKACLZ-NZQMLOOWSA-N
MW546.82 g/mol
LogP7.18
Rot. Bonds3

About (1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 59027069) has the molecular formula C31H50O6Si and a molecular weight of 546.82 g/mol. Its IUPAC name is (1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID59027069
Molecular FormulaC31H50O6Si
Molecular Weight546.82 g/mol
Exact Mass546.34
IUPAC Name(1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H]3COC(C)(C)O3)C/C=C/C(O[Si](C)(C)C(C)(C)C)C1)O2
InChIInChI=1S/C31H50O6Si/c1-23-13-9-14-24-15-10-16-25(34-24)17-12-20-29(32)35-27(28-22-33-31(5,6)36-28)19-11-18-26(21-23)37-38(7,8)30(2,3)4/h10-12,16,18,20,24-28H,1,9,13-15,17,19,21-22H2,2-8H3/b18-11+,20-12-/t24-,25+,26?,27+,28-/m1/s1
InChIKeyORILLOXEGKACLZ-NZQMLOOWSA-N
XLogP7.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 59027069) is (1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H]3COC(C)(C)O3)C/C=C/C(O[Si](C)(C)C(C)(C)C)C1)O2.
What is the InChIKey of (1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is ORILLOXEGKACLZ-NZQMLOOWSA-N. The full InChI is InChI=1S/C31H50O6Si/c1-23-13-9-14-24-15-10-16-25(34-24)17-12-20-29(32)35-27(28-22-33-31(5,6)36-28)19-11-18-26(21-23)37-38(7,8)30(2,3)4/h10-12,16,18,20,24-28H,1,9,13-15,17,19,21-22H2,2-8H3/b18-11+,20-12-/t24-,25+,26?,27+,28-/m1/s1.
What are the key properties of (1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 546.82 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 59027069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).