(1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one

C31H46O4Si — CID 42631987

IUPAC(1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
SMILESC=C(C)/C=C/C/C=C/[C@H]1CC(=C)[C@@H]2O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C(=C)CC(=C)C(=C)CCC(=O)O1
InChIInChI=1S/C31H46O4Si/c1-21(2)15-13-12-14-16-26-20-25(6)28-30(34-28)29(35-36(10,11)31(7,8)9)24(5)19-23(4)22(3)17-18-27(32)33-26/h13-16,26,28-30H,1,3-6,12,17-20H2,2,7-11H3/b15-13+,16-14+/t26-,28-,29+,30+/m0/s1
InChIKeyVPTVVKQYNUCEHY-DNEPXOGASA-N
MW510.79 g/mol
LogP7.93
Rot. Bonds6

About (1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one

(1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one (PubChem CID 42631987) has the molecular formula C31H46O4Si and a molecular weight of 510.79 g/mol. Its IUPAC name is (1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one.

Molecular Properties

Compound Name(1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
PubChem CID42631987
Molecular FormulaC31H46O4Si
Molecular Weight510.79 g/mol
Exact Mass510.32
IUPAC Name(1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
SMILESC=C(C)/C=C/C/C=C/[C@H]1CC(=C)[C@@H]2O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C(=C)CC(=C)C(=C)CCC(=O)O1
InChIInChI=1S/C31H46O4Si/c1-21(2)15-13-12-14-16-26-20-25(6)28-30(34-28)29(35-36(10,11)31(7,8)9)24(5)19-23(4)22(3)17-18-27(32)33-26/h13-16,26,28-30H,1,3-6,12,17-20H2,2,7-11H3/b15-13+,16-14+/t26-,28-,29+,30+/m0/s1
InChIKeyVPTVVKQYNUCEHY-DNEPXOGASA-N
XLogP7.93
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
The IUPAC name of (1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one (CID 42631987) is (1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one.
What is the SMILES notation for (1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
The canonical SMILES for (1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one is C=C(C)/C=C/C/C=C/[C@H]1CC(=C)[C@@H]2O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C(=C)CC(=C)C(=C)CCC(=O)O1.
What is the InChIKey of (1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
The InChIKey is VPTVVKQYNUCEHY-DNEPXOGASA-N. The full InChI is InChI=1S/C31H46O4Si/c1-21(2)15-13-12-14-16-26-20-25(6)28-30(34-28)29(35-36(10,11)31(7,8)9)24(5)19-23(4)22(3)17-18-27(32)33-26/h13-16,26,28-30H,1,3-6,12,17-20H2,2,7-11H3/b15-13+,16-14+/t26-,28-,29+,30+/m0/s1.
What are the key properties of (1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
(1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one has a molecular weight of 510.79 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one is sourced from PubChem (CID 42631987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).