[(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

C29H54O8Si — CID 16732247

IUPAC[(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
SMILESC=C[C@H](OC)[C@H](OC(=O)COC)[C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](CC)[C@H]1C
InChIInChI=1S/C29H54O8Si/c1-14-22-19(4)24(37-38(36-22,28(6,7)8)29(9,10)11)16-21(30)18(3)26(32)20(5)27(23(15-2)34-13)35-25(31)17-33-12/h15,18-20,22-24,26-27,32H,2,14,16-17H2,1,3-13H3/t18-,19-,20+,22-,23+,24-,26+,27-/m1/s1
InChIKeyJTMISAXIRPHFNV-SYGJTYIISA-N
MW558.83 g/mol
LogP5.21
Rot. Bonds13

About [(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

[(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 (PubChem CID 16732247) has the molecular formula C29H54O8Si and a molecular weight of 558.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID16732247
Molecular FormulaC29H54O8Si
Molecular Weight558.83 g/mol
Exact Mass558.36
IUPAC Name[(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
SMILESC=C[C@H](OC)[C@H](OC(=O)COC)[C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](CC)[C@H]1C
InChIInChI=1S/C29H54O8Si/c1-14-22-19(4)24(37-38(36-22,28(6,7)8)29(9,10)11)16-21(30)18(3)26(32)20(5)27(23(15-2)34-13)35-25(31)17-33-12/h15,18-20,22-24,26-27,32H,2,14,16-17H2,1,3-13H3/t18-,19-,20+,22-,23+,24-,26+,27-/m1/s1
InChIKeyJTMISAXIRPHFNV-SYGJTYIISA-N
XLogP5.21
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.83
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
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(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 10887374
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 10909128
(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
CID 11007667
methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 11330674
(1S,5R,7R,9R,10R,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 11410276
[(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] acetate
CID 16731922
[(3S,4R,5S,6S,7R)-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] acetate
CID 16732071
[(3S,4R,5S,6S,7R)-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 16732248
(3R,4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-3-methoxy-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 102385689
2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid
CID 102516190
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@H](OC)[C@H](OC(=O)COC)[C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](CC)[C@H]1C.
What is the InChIKey of [(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?
The InChIKey is JTMISAXIRPHFNV-SYGJTYIISA-N. The full InChI is InChI=1S/C29H54O8Si/c1-14-22-19(4)24(37-38(36-22,28(6,7)8)29(9,10)11)16-21(30)18(3)26(32)20(5)27(23(15-2)34-13)35-25(31)17-33-12/h15,18-20,22-24,26-27,32H,2,14,16-17H2,1,3-13H3/t18-,19-,20+,22-,23+,24-,26+,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 558.83 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 16732247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).