2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate

C45H62O13Si — CID 91398053

IUPAC2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(OC3CCC(C)(C)C(C=CC(C)=CC=CC(C)=CC(=O)OCC[Si](C)(C)C)=C3C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H62O13Si/c1-28(14-13-15-29(2)26-40(50)51-24-25-59(10,11)12)16-21-37-30(3)38(22-23-45(37,8)9)56-35-17-19-36(20-18-35)57-44-43(55-34(7)49)42(54-33(6)48)41(53-32(5)47)39(58-44)27-52-31(4)46/h13-21,26,38-39,41-44H,22-25,27H2,1-12H3/t38?,39-,41-,42+,43-,44-/m1/s1
InChIKeyZOXUEDDTIOKIOU-OBHXIOPOSA-N
MW839.06 g/mol
LogP7.92
Rot. Bonds17

About 2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate

2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate (PubChem CID 91398053) has the molecular formula C45H62O13Si and a molecular weight of 839.06 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
PubChem CID91398053
Molecular FormulaC45H62O13Si
Molecular Weight839.06 g/mol
Exact Mass838.40
IUPAC Name2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(OC3CCC(C)(C)C(C=CC(C)=CC=CC(C)=CC(=O)OCC[Si](C)(C)C)=C3C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H62O13Si/c1-28(14-13-15-29(2)26-40(50)51-24-25-59(10,11)12)16-21-37-30(3)38(22-23-45(37,8)9)56-35-17-19-36(20-18-35)57-44-43(55-34(7)49)42(54-33(6)48)41(53-32(5)47)39(58-44)27-52-31(4)46/h13-21,26,38-39,41-44H,22-25,27H2,1-12H3/t38?,39-,41-,42+,43-,44-/m1/s1
InChIKeyZOXUEDDTIOKIOU-OBHXIOPOSA-N
XLogP7.92
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.06
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate with MolForge

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Launch Full Analysis

Related Compounds

2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 73310519
(2E,4E,6E,8E)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
(E)-3-[4-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028304
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate?
The IUPAC name of 2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate (CID 91398053) is 2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate.
What is the SMILES notation for 2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate?
The canonical SMILES for 2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(OC3CCC(C)(C)C(C=CC(C)=CC=CC(C)=CC(=O)OCC[Si](C)(C)C)=C3C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate?
The InChIKey is ZOXUEDDTIOKIOU-OBHXIOPOSA-N. The full InChI is InChI=1S/C45H62O13Si/c1-28(14-13-15-29(2)26-40(50)51-24-25-59(10,11)12)16-21-37-30(3)38(22-23-45(37,8)9)56-35-17-19-36(20-18-35)57-44-43(55-34(7)49)42(54-33(6)48)41(53-32(5)47)39(58-44)27-52-31(4)46/h13-21,26,38-39,41-44H,22-25,27H2,1-12H3/t38?,39-,41-,42+,43-,44-/m1/s1.
What are the key properties of 2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate?
2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate has a molecular weight of 839.06 g/mol, XLogP of 7.92, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 91398053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).