[(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

C34H54O9Si — CID 11319646

IUPAC[(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O[Si](CC)(CC)CC)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C34H54O9Si/c1-13-44(14-2,15-3)43-28-18-29(40-22(7)36)34(12)26(19(28)4)16-25-17-27(39-21(6)35)20(5)30(33(25,10)11)31(41-23(8)37)32(34)42-24(9)38/h25-29,31-32H,4,13-18H2,1-3,5-12H3/t25-,26-,27+,28+,29+,31-,32+,34+/m1/s1
InChIKeyKBWQDQADGINSST-FRHVFANGSA-N
MW634.88 g/mol
LogP6.45
Rot. Bonds9

About [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

[(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 11319646) has the molecular formula C34H54O9Si and a molecular weight of 634.88 g/mol. Its IUPAC name is [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID11319646
Molecular FormulaC34H54O9Si
Molecular Weight634.88 g/mol
Exact Mass634.35
IUPAC Name[(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O[Si](CC)(CC)CC)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C34H54O9Si/c1-13-44(14-2,15-3)43-28-18-29(40-22(7)36)34(12)26(19(28)4)16-25-17-27(39-21(6)35)20(5)30(33(25,10)11)31(41-23(8)37)32(34)42-24(9)38/h25-29,31-32H,4,13-18H2,1-3,5-12H3/t25-,26-,27+,28+,29+,31-,32+,34+/m1/s1
InChIKeyKBWQDQADGINSST-FRHVFANGSA-N
XLogP6.45
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.88
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate with MolForge

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Related Compounds

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[(1R,2R,3S,5S,8S,10S)-2,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 11224626
[(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 5321753
[(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate
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CID 5322006
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
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CID 11016770

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 11319646) is [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is C=C1[C@@H](O[Si](CC)(CC)CC)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C.
What is the InChIKey of [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is KBWQDQADGINSST-FRHVFANGSA-N. The full InChI is InChI=1S/C34H54O9Si/c1-13-44(14-2,15-3)43-28-18-29(40-22(7)36)34(12)26(19(28)4)16-25-17-27(39-21(6)35)20(5)30(33(25,10)11)31(41-23(8)37)32(34)42-24(9)38/h25-29,31-32H,4,13-18H2,1-3,5-12H3/t25-,26-,27+,28+,29+,31-,32+,34+/m1/s1.
What are the key properties of [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 634.88 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 11319646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).