prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate

C45H64O10Si — CID 10908938

IUPACprop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate
SMILESC=CCOC(=O)[C@@H]([C@H](OC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)/C=C(\C)C=O)[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C
InChIInChI=1S/C45H64O10Si/c1-14-25-50-43(49)38(41(53-35(8)48)32(5)39(52-34(7)47)30(3)26-29(2)27-46)42-33(6)40(54-45(12,13)55-42)31(4)28-51-56(44(9,10)11,36-21-17-15-18-22-36)37-23-19-16-20-24-37/h14-24,26-27,30-33,38-42H,1,25,28H2,2-13H3/b29-26+/t30-,31+,32+,33+,38-,39-,40+,41+,42+/m0/s1
InChIKeyFSMVQPGRTJEGGW-AMJUITJCSA-N
MW793.08 g/mol
LogP6.98
Rot. Bonds18

About prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate

prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate (PubChem CID 10908938) has the molecular formula C45H64O10Si and a molecular weight of 793.08 g/mol. Its IUPAC name is prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate
PubChem CID10908938
Molecular FormulaC45H64O10Si
Molecular Weight793.08 g/mol
Exact Mass792.43
IUPAC Nameprop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate
SMILESC=CCOC(=O)[C@@H]([C@H](OC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)/C=C(\C)C=O)[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C
InChIInChI=1S/C45H64O10Si/c1-14-25-50-43(49)38(41(53-35(8)48)32(5)39(52-34(7)47)30(3)26-29(2)27-46)42-33(6)40(54-45(12,13)55-42)31(4)28-51-56(44(9,10)11,36-21-17-15-18-22-36)37-23-19-16-20-24-37/h14-24,26-27,30-33,38-42H,1,25,28H2,2-13H3/b29-26+/t30-,31+,32+,33+,38-,39-,40+,41+,42+/m0/s1
InChIKeyFSMVQPGRTJEGGW-AMJUITJCSA-N
XLogP6.98
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.08
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate with MolForge

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Related Compounds

CID 101042348
CID 101042348
tert-butyl-[(2S,4S)-2-ethyl-4-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]pentoxy]-diphenylsilane
CID 10886719
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 135017592
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
(1R,2S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
CID 59047957
(5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]non-1-en-5-ol
CID 71697287
prop-2-enyl (2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoate
CID 11079127
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
prop-2-enyl N-[(2R,3S)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
CID 57314363
(4R,5R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-methylidene-1,3-dioxan-2-one
CID 10598435
tert-butyl-[(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-prop-2-enoxypentoxy]-diphenylsilane
CID 165163184
[(2S,3S)-3-acetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-4-oxopentan-2-yl] acetate
CID 10072767

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate?
The IUPAC name of prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate (CID 10908938) is prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate.
What is the SMILES notation for prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate?
The canonical SMILES for prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate is C=CCOC(=O)[C@@H]([C@H](OC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)/C=C(\C)C=O)[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C.
What is the InChIKey of prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate?
The InChIKey is FSMVQPGRTJEGGW-AMJUITJCSA-N. The full InChI is InChI=1S/C45H64O10Si/c1-14-25-50-43(49)38(41(53-35(8)48)32(5)39(52-34(7)47)30(3)26-29(2)27-46)42-33(6)40(54-45(12,13)55-42)31(4)28-51-56(44(9,10)11,36-21-17-15-18-22-36)37-23-19-16-20-24-37/h14-24,26-27,30-33,38-42H,1,25,28H2,2-13H3/b29-26+/t30-,31+,32+,33+,38-,39-,40+,41+,42+/m0/s1.
What are the key properties of prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate?
prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate has a molecular weight of 793.08 g/mol, XLogP of 6.98, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,2R,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4,6,8-trimethyl-9-oxonon-7-enoate is sourced from PubChem (CID 10908938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).