[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate

C36H62O5Si2 — CID 134952856

IUPAC[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate
SMILESC=CC(=C)C[C@H]1O[C@@H]1[C@@H](CC(=C)[C@H](C)/C(=C/C(=O)O[C@H](C=C)[C@@H](C)C(=C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H62O5Si2/c1-19-25(5)21-31-34(39-31)32(41-43(17,18)36(12,13)14)22-26(6)28(8)30(40-42(15,16)35(9,10)11)23-33(37)38-29(20-2)27(7)24(3)4/h19-20,23,27-29,31-32,34H,1-3,5-6,21-22H2,4,7-18H3/b30-23-/t27-,28-,29+,31+,32+,34-/m0/s1
InChIKeyXKUCLFGYTGASFN-DQSYUOLLSA-N
MW631.06 g/mol
LogP10.07
Rot. Bonds17

About [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate

[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate (PubChem CID 134952856) has the molecular formula C36H62O5Si2 and a molecular weight of 631.06 g/mol. Its IUPAC name is [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate.

Molecular Properties

Compound Name[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate
PubChem CID134952856
Molecular FormulaC36H62O5Si2
Molecular Weight631.06 g/mol
Exact Mass630.41
IUPAC Name[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate
SMILESC=CC(=C)C[C@H]1O[C@@H]1[C@@H](CC(=C)[C@H](C)/C(=C/C(=O)O[C@H](C=C)[C@@H](C)C(=C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H62O5Si2/c1-19-25(5)21-31-34(39-31)32(41-43(17,18)36(12,13)14)22-26(6)28(8)30(40-42(15,16)35(9,10)11)23-33(37)38-29(20-2)27(7)24(3)4/h19-20,23,27-29,31-32,34H,1-3,5-6,21-22H2,4,7-18H3/b30-23-/t27-,28-,29+,31+,32+,34-/m0/s1
InChIKeyXKUCLFGYTGASFN-DQSYUOLLSA-N
XLogP10.07
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.06
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate with MolForge

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Related Compounds

(1R,3S,7S,8S,10S,12S,15Z,18R)-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 44369845
(1R,3S,7S,8R,10S,12S,15Z,18R)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 11468287
[(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate
CID 11700830
(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid
CID 101185242
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 134982369
ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate
CID 135024280
[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (E,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate
CID 138977975
ethyl (2E,4E,6E,9R,11R,12E,15R,16R,17S,21S)-9,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-16-methyl-21-triethylsilyloxytricosa-2,4,6,12-tetraenoate
CID 138981467
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10-dimethoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 139252520
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,19,21-hexamethyl-8,10-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 139252522
(1R,3S,7S,8S,10R,12S,15Z,18R)-7-hydroxy-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 10146474
[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethyloct-7-enyl] (2E)-hepta-2,6-dienoate
CID 58488365

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate?
The IUPAC name of [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate (CID 134952856) is [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate.
What is the SMILES notation for [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate?
The canonical SMILES for [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate is C=CC(=C)C[C@H]1O[C@@H]1[C@@H](CC(=C)[C@H](C)/C(=C/C(=O)O[C@H](C=C)[C@@H](C)C(=C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate?
The InChIKey is XKUCLFGYTGASFN-DQSYUOLLSA-N. The full InChI is InChI=1S/C36H62O5Si2/c1-19-25(5)21-31-34(39-31)32(41-43(17,18)36(12,13)14)22-26(6)28(8)30(40-42(15,16)35(9,10)11)23-33(37)38-29(20-2)27(7)24(3)4/h19-20,23,27-29,31-32,34H,1-3,5-6,21-22H2,4,7-18H3/b30-23-/t27-,28-,29+,31+,32+,34-/m0/s1.
What are the key properties of [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate?
[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate has a molecular weight of 631.06 g/mol, XLogP of 10.07, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (Z,4S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]hept-2-enoate is sourced from PubChem (CID 134952856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).