6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate

C38H68O8Si — CID 25145880

IUPAC6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate
SMILESCCC[C@]1(C)C[C@@H](OC(=O)/C=C/[C@@H](C)CC(=O)OC(C)(C)C)[C@H](CC/C(C)=C/[C@@H](C)[C@H](CC2(C)OCCO2)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C38H68O8Si/c1-15-20-37(11)25-32(43-33(39)19-17-28(3)24-34(40)45-35(5,6)7)30(44-37)18-16-27(2)23-29(4)31(26-38(12)41-21-22-42-38)46-47(13,14)36(8,9)10/h17,19,23,28-32H,15-16,18,20-22,24-26H2,1-14H3/b19-17+,27-23+/t28-,29-,30+,31+,32-,37-/m1/s1
InChIKeyMEXNCMNTEGDBAJ-BZTHPQJMSA-N
MW681.04 g/mol
LogP9.08
Rot. Bonds16

About 6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate

6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate (PubChem CID 25145880) has the molecular formula C38H68O8Si and a molecular weight of 681.04 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate
PubChem CID25145880
Molecular FormulaC38H68O8Si
Molecular Weight681.04 g/mol
Exact Mass680.47
IUPAC Name6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate
SMILESCCC[C@]1(C)C[C@@H](OC(=O)/C=C/[C@@H](C)CC(=O)OC(C)(C)C)[C@H](CC/C(C)=C/[C@@H](C)[C@H](CC2(C)OCCO2)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C38H68O8Si/c1-15-20-37(11)25-32(43-33(39)19-17-28(3)24-34(40)45-35(5,6)7)30(44-37)18-16-27(2)23-29(4)31(26-38(12)41-21-22-42-38)46-47(13,14)36(8,9)10/h17,19,23,28-32H,15-16,18,20-22,24-26H2,1-14H3/b19-17+,27-23+/t28-,29-,30+,31+,32-,37-/m1/s1
InChIKeyMEXNCMNTEGDBAJ-BZTHPQJMSA-N
XLogP9.08
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.04
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate with MolForge

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Related Compounds

ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 11158287
2-trimethylsilylethoxymethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate
CID 134887054
ethyl (2E,4R,6S,7S,8Z,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 134982282
ethyl (E)-4-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]-2-methylbut-2-enoate
CID 15835240
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 68709639
7-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 91517633
(3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 140520607
methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
CID 10795524
4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate
CID 10876687
ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate
CID 10898052
methyl (E)-3-[(4S,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10950578
4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate
CID 11007519

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate?
The IUPAC name of 6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate (CID 25145880) is 6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate is CCC[C@]1(C)C[C@@H](OC(=O)/C=C/[C@@H](C)CC(=O)OC(C)(C)C)[C@H](CC/C(C)=C/[C@@H](C)[C@H](CC2(C)OCCO2)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate?
The InChIKey is MEXNCMNTEGDBAJ-BZTHPQJMSA-N. The full InChI is InChI=1S/C38H68O8Si/c1-15-20-37(11)25-32(43-33(39)19-17-28(3)24-34(40)45-35(5,6)7)30(44-37)18-16-27(2)23-29(4)31(26-38(12)41-21-22-42-38)46-47(13,14)36(8,9)10/h17,19,23,28-32H,15-16,18,20-22,24-26H2,1-14H3/b19-17+,27-23+/t28-,29-,30+,31+,32-,37-/m1/s1.
What are the key properties of 6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate?
6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate has a molecular weight of 681.04 g/mol, XLogP of 9.08, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate is sourced from PubChem (CID 25145880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).