(1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one

C31H56O6Si — CID 177403445

IUPAC(1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one
SMILESC=C[C@H]1OC(=O)C[C@@H]2O[C@H](CC(=C)[C@@H](O)[C@H](C)CC(O)C1(C)C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2C
InChIInChI=1S/C31H56O6Si/c1-13-28-31(11,12)27(32)15-22(9)30(34)21(8)14-24-16-26(23(10)25(35-24)17-29(33)36-28)37-38(18(2)3,19(4)5)20(6)7/h13,18-20,22-28,30,32,34H,1,8,14-17H2,2-7,9-12H3/t22-,23+,24-,25+,26+,27?,28-,30-/m1/s1
InChIKeyNGJQJBYRDKGLLF-ZBFZFNKISA-N
MW552.87 g/mol
LogP6.56
Rot. Bonds6

About (1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one

(1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one (PubChem CID 177403445) has the molecular formula C31H56O6Si and a molecular weight of 552.87 g/mol. Its IUPAC name is (1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one.

Molecular Properties

Compound Name(1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one
PubChem CID177403445
Molecular FormulaC31H56O6Si
Molecular Weight552.87 g/mol
Exact Mass552.38
IUPAC Name(1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one
SMILESC=C[C@H]1OC(=O)C[C@@H]2O[C@H](CC(=C)[C@@H](O)[C@H](C)CC(O)C1(C)C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2C
InChIInChI=1S/C31H56O6Si/c1-13-28-31(11,12)27(32)15-22(9)30(34)21(8)14-24-16-26(23(10)25(35-24)17-29(33)36-28)37-38(18(2)3,19(4)5)20(6)7/h13,18-20,22-28,30,32,34H,1,8,14-17H2,2-7,9-12H3/t22-,23+,24-,25+,26+,27?,28-,30-/m1/s1
InChIKeyNGJQJBYRDKGLLF-ZBFZFNKISA-N
XLogP6.56
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.87
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one with MolForge

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
(1S,5R,7R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one
CID 11341876
[(3S,4R,5S,6R,7S)-9-[(4R,5R,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-3-methoxy-5,7-dimethyl-8-oxonon-1-en-4-yl] 2-methoxyacetate
CID 16732247
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877
methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847077
methyl 2-[(2S,3S,4S,6R)-6-[(E,2R)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847078
[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8,11-dihydroxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 59840853
(9E)-4-[diethyl(propan-2-yl)silyl]oxy-8-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-7,7,11-trimethyl-1-oxacyclododec-9-en-2-one
CID 59840854
[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-2-[(2E,4E)-8-hydroxy-11-methoxy-6,6,9,10-tetramethyltrideca-2,4-dien-2-yl]-3,7,7-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 59840869
methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 10022925
(3S,4R,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-4-hydroxy-3,5,5-trimethyloxan-2-one
CID 10502568

Frequently Asked Questions

What is the IUPAC name of (1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one?
The IUPAC name of (1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one (CID 177403445) is (1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one.
What is the SMILES notation for (1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one?
The canonical SMILES for (1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one is C=C[C@H]1OC(=O)C[C@@H]2O[C@H](CC(=C)[C@@H](O)[C@H](C)CC(O)C1(C)C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2C.
What is the InChIKey of (1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one?
The InChIKey is NGJQJBYRDKGLLF-ZBFZFNKISA-N. The full InChI is InChI=1S/C31H56O6Si/c1-13-28-31(11,12)27(32)15-22(9)30(34)21(8)14-24-16-26(23(10)25(35-24)17-29(33)36-28)37-38(18(2)3,19(4)5)20(6)7/h13,18-20,22-28,30,32,34H,1,8,14-17H2,2-7,9-12H3/t22-,23+,24-,25+,26+,27?,28-,30-/m1/s1.
What are the key properties of (1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one?
(1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one has a molecular weight of 552.87 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one is sourced from PubChem (CID 177403445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).