(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one

C54H92O7Si4 — CID 44556415

IUPAC(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one
SMILESC[C@H]1C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/[C@@H]2O[C@H]2C[C@@H]([C@H](C[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C1
InChIInChI=1S/C54H92O7Si4/c1-40-28-27-33-45(59-62(15,16)51(3,4)5)46(60-63(17,18)52(6,7)8)35-34-44-47(57-44)38-48(58-50(55)37-40)49(61-64(19,20)53(9,10)11)36-41(2)39-56-65(54(12,13)14,42-29-23-21-24-30-42)43-31-25-22-26-32-43/h21-27,29-35,40-41,44-49H,28,36-39H2,1-20H3/b33-27+,35-34+/t40-,41+,44-,45-,46-,47-,48-,49-/m0/s1
InChIKeyCJXHMBZEPJTROQ-JZCACGNASA-N
MW965.67 g/mol
LogP13.37
Rot. Bonds14

About (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one

(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one (PubChem CID 44556415) has the molecular formula C54H92O7Si4 and a molecular weight of 965.67 g/mol. Its IUPAC name is (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one.

Molecular Properties

Compound Name(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one
PubChem CID44556415
Molecular FormulaC54H92O7Si4
Molecular Weight965.67 g/mol
Exact Mass964.59
IUPAC Name(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one
SMILESC[C@H]1C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/[C@@H]2O[C@H]2C[C@@H]([C@H](C[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C1
InChIInChI=1S/C54H92O7Si4/c1-40-28-27-33-45(59-62(15,16)51(3,4)5)46(60-63(17,18)52(6,7)8)35-34-44-47(57-44)38-48(58-50(55)37-40)49(61-64(19,20)53(9,10)11)36-41(2)39-56-65(54(12,13)14,42-29-23-21-24-30-42)43-31-25-22-26-32-43/h21-27,29-35,40-41,44-49H,28,36-39H2,1-20H3/b33-27+,35-34+/t40-,41+,44-,45-,46-,47-,48-,49-/m0/s1
InChIKeyCJXHMBZEPJTROQ-JZCACGNASA-N
XLogP13.37
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.67
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one?
The IUPAC name of (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one (CID 44556415) is (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one.
What is the SMILES notation for (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one?
The canonical SMILES for (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one is C[C@H]1C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/[C@@H]2O[C@H]2C[C@@H]([C@H](C[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C1.
What is the InChIKey of (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one?
The InChIKey is CJXHMBZEPJTROQ-JZCACGNASA-N. The full InChI is InChI=1S/C54H92O7Si4/c1-40-28-27-33-45(59-62(15,16)51(3,4)5)46(60-63(17,18)52(6,7)8)35-34-44-47(57-44)38-48(58-50(55)37-40)49(61-64(19,20)53(9,10)11)36-41(2)39-56-65(54(12,13)14,42-29-23-21-24-30-42)43-31-25-22-26-32-43/h21-27,29-35,40-41,44-49H,28,36-39H2,1-20H3/b33-27+,35-34+/t40-,41+,44-,45-,46-,47-,48-,49-/m0/s1.
What are the key properties of (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one?
(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one has a molecular weight of 965.67 g/mol, XLogP of 13.37, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one is sourced from PubChem (CID 44556415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).