(3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione

C27H44O6Si — CID 10994610

IUPAC(3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
SMILESC=CCC[C@@H]1OC(=O)O[C@@H]2C(=O)C3C[C@H](O)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@]12C)C3(C)C
InChIInChI=1S/C27H44O6Si/c1-9-13-14-21-27(8)16-20(33-34(10-2,11-3)12-4)22-17(5)19(28)15-18(26(22,6)7)23(29)24(27)32-25(30)31-21/h9,18-21,24,28H,1,10-16H2,2-8H3/t18?,19-,20+,21-,24+,27+/m0/s1
InChIKeyUFBLNAKIMHLYBI-LBOWIGJSSA-N
MW492.73 g/mol
LogP5.95
Rot. Bonds8

About (3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione

(3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione (PubChem CID 10994610) has the molecular formula C27H44O6Si and a molecular weight of 492.73 g/mol. Its IUPAC name is (3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione.

Molecular Properties

Compound Name(3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
PubChem CID10994610
Molecular FormulaC27H44O6Si
Molecular Weight492.73 g/mol
Exact Mass492.29
IUPAC Name(3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
SMILESC=CCC[C@@H]1OC(=O)O[C@@H]2C(=O)C3C[C@H](O)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@]12C)C3(C)C
InChIInChI=1S/C27H44O6Si/c1-9-13-14-21-27(8)16-20(33-34(10-2,11-3)12-4)22-17(5)19(28)15-18(26(22,6)7)23(29)24(27)32-25(30)31-21/h9,18-21,24,28H,1,10-16H2,2-8H3/t18?,19-,20+,21-,24+,27+/m0/s1
InChIKeyUFBLNAKIMHLYBI-LBOWIGJSSA-N
XLogP5.95
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 55.95
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'}

Analyze (3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione with MolForge

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Related Compounds

(7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
CID 134870961
(1R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
CID 11039328

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione?
The IUPAC name of (3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione (CID 10994610) is (3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione.
What is the SMILES notation for (3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione?
The canonical SMILES for (3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione is C=CCC[C@@H]1OC(=O)O[C@@H]2C(=O)C3C[C@H](O)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@]12C)C3(C)C.
What is the InChIKey of (3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione?
The InChIKey is UFBLNAKIMHLYBI-LBOWIGJSSA-N. The full InChI is InChI=1S/C27H44O6Si/c1-9-13-14-21-27(8)16-20(33-34(10-2,11-3)12-4)22-17(5)19(28)15-18(26(22,6)7)23(29)24(27)32-25(30)31-21/h9,18-21,24,28H,1,10-16H2,2-8H3/t18?,19-,20+,21-,24+,27+/m0/s1.
What are the key properties of (3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione?
(3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione has a molecular weight of 492.73 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione is sourced from PubChem (CID 10994610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).