(1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione

C43H88O7Si4 — CID 11343402

IUPAC(1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
SMILESC/C=C\[C@H](C)[C@H]1O[C@@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](CC(=O)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H88O7Si4/c1-25-27-31(3)37-43(16,48-37)38(50-54(23,24)42(13,14)15)34(30-47-52(19,20)40(7,8)9)36(45)33(29-46-51(17,18)39(4,5)6)35(28-32(44)26-2)49-53(21,22)41(10,11)12/h25,27,31,33-35,37-38H,26,28-30H2,1-24H3/b27-25-/t31-,33+,34-,35-,37+,38-,43+/m0/s1
InChIKeyGSVTWXQSWLKETC-RTMHFZLNSA-N
MW829.51 g/mol
LogP12.35
Rot. Bonds20

About (1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione

(1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione (PubChem CID 11343402) has the molecular formula C43H88O7Si4 and a molecular weight of 829.51 g/mol. Its IUPAC name is (1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione.

Molecular Properties

Compound Name(1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
PubChem CID11343402
Molecular FormulaC43H88O7Si4
Molecular Weight829.51 g/mol
Exact Mass828.56
IUPAC Name(1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
SMILESC/C=C\[C@H](C)[C@H]1O[C@@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](CC(=O)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H88O7Si4/c1-25-27-31(3)37-43(16,48-37)38(50-54(23,24)42(13,14)15)34(30-47-52(19,20)40(7,8)9)36(45)33(29-46-51(17,18)39(4,5)6)35(28-32(44)26-2)49-53(21,22)41(10,11)12/h25,27,31,33-35,37-38H,26,28-30H2,1-24H3/b27-25-/t31-,33+,34-,35-,37+,38-,43+/m0/s1
InChIKeyGSVTWXQSWLKETC-RTMHFZLNSA-N
XLogP12.35
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.51
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Myriaporone 4
CID 44575661
(1S,2R,4R,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 157787494
(E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one
CID 10896760
(1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one
CID 135010684
(1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one
CID 135010685
(1S,2R,4R,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 10022165
(1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 10339244
(1S,2R,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 57640951
(1S,2R,4R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 57640963
(1S,2R,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 57640984
(1S,2R,4S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 57640986
[(2R,4R,5S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate
CID 57640988

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione?
The IUPAC name of (1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione (CID 11343402) is (1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione.
What is the SMILES notation for (1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione?
The canonical SMILES for (1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione is C/C=C\[C@H](C)[C@H]1O[C@@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](CC(=O)CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione?
The InChIKey is GSVTWXQSWLKETC-RTMHFZLNSA-N. The full InChI is InChI=1S/C43H88O7Si4/c1-25-27-31(3)37-43(16,48-37)38(50-54(23,24)42(13,14)15)34(30-47-52(19,20)40(7,8)9)36(45)33(29-46-51(17,18)39(4,5)6)35(28-32(44)26-2)49-53(21,22)41(10,11)12/h25,27,31,33-35,37-38H,26,28-30H2,1-24H3/b27-25-/t31-,33+,34-,35-,37+,38-,43+/m0/s1.
What are the key properties of (1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione?
(1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione has a molecular weight of 829.51 g/mol, XLogP of 12.35, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione is sourced from PubChem (CID 11343402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).