methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate

C28H50O6Si — CID 134900066

IUPACmethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1CCC[C@@H](C[C@H](OC)[C@@H](C)C(C)=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O6Si/c1-20(15-17-27(30)32-8)14-16-25(34-35(9,10)28(4,5)6)18-23-12-11-13-24(33-23)19-26(31-7)21(2)22(3)29/h14-15,17,21,23-26H,11-13,16,18-19H2,1-10H3/b17-15+,20-14+/t21-,23-,24-,25-,26-/m0/s1
InChIKeyKFKXDKYTTLLADB-IAFLPCHESA-N
MW510.79 g/mol
LogP6.40
Rot. Bonds13

About methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate

methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate (PubChem CID 134900066) has the molecular formula C28H50O6Si and a molecular weight of 510.79 g/mol. Its IUPAC name is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
PubChem CID134900066
Molecular FormulaC28H50O6Si
Molecular Weight510.79 g/mol
Exact Mass510.34
IUPAC Namemethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1CCC[C@@H](C[C@H](OC)[C@@H](C)C(C)=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O6Si/c1-20(15-17-27(30)32-8)14-16-25(34-35(9,10)28(4,5)6)18-23-12-11-13-24(33-23)19-26(31-7)21(2)22(3)29/h14-15,17,21,23-26H,11-13,16,18-19H2,1-10H3/b17-15+,20-14+/t21-,23-,24-,25-,26-/m0/s1
InChIKeyKFKXDKYTTLLADB-IAFLPCHESA-N
XLogP6.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate with MolForge

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Related Compounds

(3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione
CID 5327031
(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione
CID 5289285
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 11318342
(1S,3S,7S,8S,8aR)-3-{[tert-Butyl(dimethyl)silyl]oxy}-8-{2-[(2R,4R)-4-{[tert-butyl(dimethyl)silyl]oxy}-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
CID 15223763
tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate
CID 10982754
(1R,3E,7S,9S,10E,12E,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 11136357
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
(1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
CID 11433508
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3E,9E,12S,15E,17R,19S,22R,23S,24R,26S)-3,12,16,17,24,26-hexamethyl-14-methylidene-17,19,22,23-tetrakis(triethylsilyloxy)-1-oxacyclohexacosa-3,9,15-triene-2,8,21-trione
CID 24898432
ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
(1R,3E,7S,9S,10E,12Z,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 71723185

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate?
The IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate (CID 134900066) is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate is COC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1CCC[C@@H](C[C@H](OC)[C@@H](C)C(C)=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate?
The InChIKey is KFKXDKYTTLLADB-IAFLPCHESA-N. The full InChI is InChI=1S/C28H50O6Si/c1-20(15-17-27(30)32-8)14-16-25(34-35(9,10)28(4,5)6)18-23-12-11-13-24(33-23)19-26(31-7)21(2)22(3)29/h14-15,17,21,23-26H,11-13,16,18-19H2,1-10H3/b17-15+,20-14+/t21-,23-,24-,25-,26-/m0/s1.
What are the key properties of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate?
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate has a molecular weight of 510.79 g/mol, XLogP of 6.40, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate is sourced from PubChem (CID 134900066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).