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

C30H50O5Si — CID 134949591

IUPAC[(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O[Si](CC)(CC)CC)C3=C(C)[C@@H](OC(C)=O)C[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C30H50O5Si/c1-11-36(12-2,13-3)35-27-18-30(10)15-14-25(33-21(6)31)19(4)24(30)16-23-17-26(34-22(7)32)20(5)28(27)29(23,8)9/h23-27H,4,11-18H2,1-3,5-10H3/t23-,24-,25+,26+,27+,30+/m1/s1
InChIKeyXGWKVLZMDBNUGE-OQDYUIEKSA-N
MW518.81 g/mol
LogP7.37
Rot. Bonds7

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

[(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 134949591) has the molecular formula C30H50O5Si and a molecular weight of 518.81 g/mol. Its IUPAC name is [(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID134949591
Molecular FormulaC30H50O5Si
Molecular Weight518.81 g/mol
Exact Mass518.34
IUPAC Name[(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O[Si](CC)(CC)CC)C3=C(C)[C@@H](OC(C)=O)C[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C30H50O5Si/c1-11-36(12-2,13-3)35-27-18-30(10)15-14-25(33-21(6)31)19(4)24(30)16-23-17-26(34-22(7)32)20(5)28(27)29(23,8)9/h23-27H,4,11-18H2,1-3,5-10H3/t23-,24-,25+,26+,27+,30+/m1/s1
InChIKeyXGWKVLZMDBNUGE-OQDYUIEKSA-N
XLogP7.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.81
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

6,10-Methanobenzocyclodecen-3-ol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, 3-acetate, (3S,4aS,6S,12aR)-
CID 443486
10beta-Hydroxytaxa-4(20),11-dien-5alpha-yl acetate
CID 443488
[(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
[(1S,2S,3S,5S,8S,10S,14S)-2,14-diacetyloxy-10-methoxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 145972312
[(E)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 102056134
[(1R,3R,5S,7S,8S,9R,10R,13S,15R)-7,9,10-triacetyloxy-8,12,15-trimethyl-4-methylidene-5-triethylsilyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 44427290
[(1S,3S,5S,8S,10S,14S)-10,14-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 44567144
[(E)-5-[(1R,3R,4aS,8aR)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162848040
3-[2-[(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohexyl]ethyl]-2H-furan-5-one
CID 76323216
[(E)-5-[(1R,4aR,7S,8aR)-7-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 14262688
Taxa-4(20),11-dien-5-alpha-yl acetate
CID 22239693
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 134949591) is [(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O[Si](CC)(CC)CC)C3=C(C)[C@@H](OC(C)=O)C[C@@H](C[C@H]12)C3(C)C.
What is the InChIKey of [(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is XGWKVLZMDBNUGE-OQDYUIEKSA-N. The full InChI is InChI=1S/C30H50O5Si/c1-11-36(12-2,13-3)35-27-18-30(10)15-14-25(33-21(6)31)19(4)24(30)16-23-17-26(34-22(7)32)20(5)28(27)29(23,8)9/h23-27H,4,11-18H2,1-3,5-10H3/t23-,24-,25+,26+,27+,30+/m1/s1.
What are the key properties of [(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 518.81 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 134949591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).