[(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate

C27H48O8Si — CID 89190763

IUPAC[(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate
SMILESC/C=C\[C@H](C)[C@H]1OC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)C(=O)[C@H](CO)[C@H](O)CC(=O)CC
InChIInChI=1S/C27H48O8Si/c1-11-13-17(3)24-27(8,34-24)25(35-36(9,10)26(5,6)7)21(16-33-18(4)29)23(32)20(15-28)22(31)14-19(30)12-2/h11,13,17,20-22,24-25,28,31H,12,14-16H2,1-10H3/b13-11-/t17-,20+,21-,22+,24+,25-,27?/m0/s1
InChIKeyNREJLZZXOKCGPW-NZVKVLQQSA-N
MW528.76 g/mol
LogP3.83
Rot. Bonds15

About [(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate

[(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate (PubChem CID 89190763) has the molecular formula C27H48O8Si and a molecular weight of 528.76 g/mol. Its IUPAC name is [(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate.

Molecular Properties

Compound Name[(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate
PubChem CID89190763
Molecular FormulaC27H48O8Si
Molecular Weight528.76 g/mol
Exact Mass528.31
IUPAC Name[(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate
SMILESC/C=C\[C@H](C)[C@H]1OC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)C(=O)[C@H](CO)[C@H](O)CC(=O)CC
InChIInChI=1S/C27H48O8Si/c1-11-13-17(3)24-27(8,34-24)25(35-36(9,10)26(5,6)7)21(16-33-18(4)29)23(32)20(15-28)22(31)14-19(30)12-2/h11,13,17,20-22,24-25,28,31H,12,14-16H2,1-10H3/b13-11-/t17-,20+,21-,22+,24+,25-,27?/m0/s1
InChIKeyNREJLZZXOKCGPW-NZVKVLQQSA-N
XLogP3.83
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.76
LogP ≤ 53.83
H-Bond Donors ≤ 52
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate with MolForge

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Related Compounds

(1S,2R,4S,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 89190748
(1S,2R,4R,5R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 90752014
(3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide
CID 161026598
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3R,4R)-6-ethyl-4,6-dihydroxyoxan-3-yl]-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
CID 90813172
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3S,4R)-6-ethyl-4,6-dihydroxyoxan-3-yl]-2-(hydroxymethyl)-3-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
CID 158330640
(3R,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(3R)-3-[(2S)-1-hydroxypropan-2-yl]-2-methyloxiran-2-yl]-N-methoxy-N-methyl-5-oxoheptanamide
CID 89190718
(1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 160731897
prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate
CID 177384366
(2R,3S)-1-[(3R,4R)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
CID 89190731
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 10401049
ethyl (Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhex-4-enoate
CID 101498297
[(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 54768208

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate?
The IUPAC name of [(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate (CID 89190763) is [(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate.
What is the SMILES notation for [(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate?
The canonical SMILES for [(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate is C/C=C\[C@H](C)[C@H]1OC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)C(=O)[C@H](CO)[C@H](O)CC(=O)CC.
What is the InChIKey of [(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate?
The InChIKey is NREJLZZXOKCGPW-NZVKVLQQSA-N. The full InChI is InChI=1S/C27H48O8Si/c1-11-13-17(3)24-27(8,34-24)25(35-36(9,10)26(5,6)7)21(16-33-18(4)29)23(32)20(15-28)22(31)14-19(30)12-2/h11,13,17,20-22,24-25,28,31H,12,14-16H2,1-10H3/b13-11-/t17-,20+,21-,22+,24+,25-,27?/m0/s1.
What are the key properties of [(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate?
[(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate has a molecular weight of 528.76 g/mol, XLogP of 3.83, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxononyl] acetate is sourced from PubChem (CID 89190763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).