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

C30H48O5Si — CID 138977976

IUPAC[(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate
SMILESC=CC(=C)C[C@H]1O[C@@H]1[C@@H](CC(=C)[C@H](C)C(=O)CC(=O)OC(C=C)[C@@H](C)C(=C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H48O5Si/c1-14-20(5)16-26-29(34-26)27(35-36(12,13)30(9,10)11)17-21(6)23(8)24(31)18-28(32)33-25(15-2)22(7)19(3)4/h14-15,22-23,25-27,29H,1-3,5-6,16-18H2,4,7-13H3/t22-,23-,25?,26+,27+,29-/m0/s1
InChIKeyMMRQFGBZRWZGAV-UOVNRQDUSA-N
MW516.80 g/mol
LogP7.13
Rot. Bonds16

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

[(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate (PubChem CID 138977976) has the molecular formula C30H48O5Si and a molecular weight of 516.80 g/mol. Its IUPAC name is [(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate.

Molecular Properties

Compound Name[(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate
PubChem CID138977976
Molecular FormulaC30H48O5Si
Molecular Weight516.80 g/mol
Exact Mass516.33
IUPAC Name[(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate
SMILESC=CC(=C)C[C@H]1O[C@@H]1[C@@H](CC(=C)[C@H](C)C(=O)CC(=O)OC(C=C)[C@@H](C)C(=C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H48O5Si/c1-14-20(5)16-26-29(34-26)27(35-36(12,13)30(9,10)11)17-21(6)23(8)24(31)18-28(32)33-25(15-2)22(7)19(3)4/h14-15,22-23,25-27,29H,1-3,5-6,16-18H2,4,7-13H3/t22-,23-,25?,26+,27+,29-/m0/s1
InChIKeyMMRQFGBZRWZGAV-UOVNRQDUSA-N
XLogP7.13
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.80
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate
CID 122227997
methyl (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate
CID 134952854
methyl (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate
CID 134952855
methyl (4R,7S)-7-[(2R,3S)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate
CID 10972807
methyl (4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,3S)-3-[(3E,5S,6R)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-4-methyl-5-methylidene-3-oxoheptanoate
CID 10984172
(1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione
CID 11113710
methyl (4R,7S)-7-[(2R,3R)-3-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate
CID 11385975
(5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione
CID 11785885
Methyl 7-[2-(2-bromoprop-2-enyl)oxiran-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxoheptanoate
CID 102582669
(3S,4R,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethyl-6-triethylsilyloxynon-8-en-2-one
CID 177384754

Frequently Asked Questions

What is the IUPAC name of [(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate?
The IUPAC name of [(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate (CID 138977976) is [(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate.
What is the SMILES notation for [(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate?
The canonical SMILES for [(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate is C=CC(=C)C[C@H]1O[C@@H]1[C@@H](CC(=C)[C@H](C)C(=O)CC(=O)OC(C=C)[C@@H](C)C(=C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate?
The InChIKey is MMRQFGBZRWZGAV-UOVNRQDUSA-N. The full InChI is InChI=1S/C30H48O5Si/c1-14-20(5)16-26-29(34-26)27(35-36(12,13)30(9,10)11)17-21(6)23(8)24(31)18-28(32)33-25(15-2)22(7)19(3)4/h14-15,22-23,25-27,29H,1-3,5-6,16-18H2,4,7-13H3/t22-,23-,25?,26+,27+,29-/m0/s1.
What are the key properties of [(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate?
[(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate has a molecular weight of 516.80 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate is sourced from PubChem (CID 138977976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).