(1R,4S,13S,14S)-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 134983385

IUPAC(1R,4S,13S,14S)-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+/m1/s1
InChIKeyVPTVVKQYNUCEHY-XEVIQQNSSA-N
MW510.79 g/mol
LogP7.93
Rot. Bonds6

About (1R,4S,13S,14S)-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

(1R,4S,13S,14S)-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 134983385) has the molecular formula C31H46O4Si and a molecular weight of 510.79 g/mol. Its IUPAC name is (1R,4S,13S,14S)-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(1R,4S,13S,14S)-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 CID134983385
Molecular FormulaC31H46O4Si
Molecular Weight510.79 g/mol
Exact Mass510.32
IUPAC Name(1R,4S,13S,14S)-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+/m1/s1
InChIKeyVPTVVKQYNUCEHY-XEVIQQNSSA-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'}

Analyze (1R,4S,13S,14S)-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 with MolForge

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Related Compounds

[(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 90666869
Amphidinolide V
CID 10810767
12,13-Epoxy-11-hydroxyoctadec-9-enoic acid, methyl ester, trimethylsilyl ether
CID 91740956
(1R,4S,13S,14R)-13-hydroxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
CID 102325936
(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
CID 134887328
(1R,4S,13R,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,10,12-trimethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
CID 134980669
(1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one
CID 135067260
(1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde
CID 138976144
12-Octadecenoic acid, 11-hydroxy, 9,10-epoxy, TMS, methyl ester, # 1
CID 91749552
9-Octadecenoic acid, 11-hydroxy, 12,13-epoxy, TMS, methyl ester, # 1
CID 91749563
2-Furanoctanoic acid, tetrahydro-eta,4-bis[(trimethylsilyl)oxy]-5-[3-[(trimethylsilyl)oxy]-1-octenyl]-, methyl ester
CID 5377100
2-Furanoctanoic acid, tetrahydro-eta,4-bis[(trimethylsilyl)oxy]-5-[3-[(trimethylsilyl)oxy]-1-octenyl]-, trimethylsilyl ester
CID 5378607

Frequently Asked Questions

What is the IUPAC name of (1R,4S,13S,14S)-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 (1R,4S,13S,14S)-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 134983385) is (1R,4S,13S,14S)-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 (1R,4S,13S,14S)-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 (1R,4S,13S,14S)-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 (1R,4S,13S,14S)-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-XEVIQQNSSA-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+/m1/s1.
What are the key properties of (1R,4S,13S,14S)-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?
(1R,4S,13S,14S)-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 (1R,4S,13S,14S)-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 134983385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).