[(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

C28H52O7Si — CID 16732071

IUPAC[(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
SMILESC=C[C@H](OC)[C@H](OC(C)=O)[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/C28H52O7Si/c1-14-22-18(4)24(35-36(34-22,27(7,8)9)28(10,11)12)16-21(30)17(3)25(31)19(5)26(33-20(6)29)23(15-2)32-13/h15,17-19,22-26,31H,2,14,16H2,1,3-13H3/t17-,18+,19-,22+,23-,24+,25+,26+/m0/s1
InChIKeyQXKNNUNENNRNNQ-AHGFRHGDSA-N
MW528.80 g/mol
LogP5.58
Rot. Bonds11

About [(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

[(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 (PubChem CID 16732071) has the molecular formula C28H52O7Si and a molecular weight of 528.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID16732071
Molecular FormulaC28H52O7Si
Molecular Weight528.80 g/mol
Exact Mass528.35
IUPAC Name[(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
SMILESC=C[C@H](OC)[C@H](OC(C)=O)[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/C28H52O7Si/c1-14-22-18(4)24(35-36(34-22,27(7,8)9)28(10,11)12)16-21(30)17(3)25(31)19(5)26(33-20(6)29)23(15-2)32-13/h15,17-19,22-26,31H,2,14,16H2,1,3-13H3/t17-,18+,19-,22+,23-,24+,25+,26+/m0/s1
InChIKeyQXKNNUNENNRNNQ-AHGFRHGDSA-N
XLogP5.58
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.80
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 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
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
(1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one
CID 135027787
1-[(2S,4R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[6-[2-(5-ethenyl-3-methylideneoxolan-2-yl)ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]-4-hydroxypentan-2-one
CID 173992080
(2S,6R,7R,8R)-2-[(4S,5S,6S)-2,2-ditert-butyl-6-[(2S,3R)-3-hydroxyhex-5-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-7-methoxy-6,8-dimethyl-10-tri(propan-2-yl)silyloxydecan-5-one
CID 10865434
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 10887312
4-[[(2R,3S,5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxy-3-carboxy-2-methylpropyl]-3,5-dihydroxy-2-methyloxan-2-yl]methyl]pent-4-enoic acid
CID 11134546
prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 11157170
(1S,5R,7R,8R,13S,14S)-8-hydroxy-5-[(3R)-3-hydroxy-2-methylpent-4-en-2-yl]-7,14-dimethyl-9-methylidene-13-tri(propan-2-yl)silyloxy-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
CID 11364902
2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
CID 11376557
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@H](OC)[C@H](OC(C)=O)[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,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?
The InChIKey is QXKNNUNENNRNNQ-AHGFRHGDSA-N. The full InChI is InChI=1S/C28H52O7Si/c1-14-22-18(4)24(35-36(34-22,27(7,8)9)28(10,11)12)16-21(30)17(3)25(31)19(5)26(33-20(6)29)23(15-2)32-13/h15,17-19,22-26,31H,2,14,16H2,1,3-13H3/t17-,18+,19-,22+,23-,24+,25+,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 528.80 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 16732071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).