(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

C25H46O7Si — CID 158330640

IUPAC(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
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)C(=O)[C@H]1COC(O)(CC)C[C@H]1O
InChIInChI=1S/C25H46O7Si/c1-10-12-16(3)21-24(7,31-21)22(32-33(8,9)23(4,5)6)17(14-26)20(28)18-15-30-25(29,11-2)13-19(18)27/h10,12,16-19,21-22,26-27,29H,11,13-15H2,1-9H3/b12-10-/t16-,17-,18-,19+,21+,22-,24-,25?/m0/s1
InChIKeyWETJQGIWHMIMAA-LHSZHPSQSA-N
MW486.72 g/mol
LogP3.42
Rot. Bonds10

About (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

(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 (PubChem CID 158330640) has the molecular formula C25H46O7Si and a molecular weight of 486.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158330640
Molecular FormulaC25H46O7Si
Molecular Weight486.72 g/mol
Exact Mass486.30
IUPAC Name(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
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)C(=O)[C@H]1COC(O)(CC)C[C@H]1O
InChIInChI=1S/C25H46O7Si/c1-10-12-16(3)21-24(7,31-21)22(32-33(8,9)23(4,5)6)17(14-26)20(28)18-15-30-25(29,11-2)13-19(18)27/h10,12,16-19,21-22,26-27,29H,11,13-15H2,1-9H3/b12-10-/t16-,17-,18-,19+,21+,22-,24-,25?/m0/s1
InChIKeyWETJQGIWHMIMAA-LHSZHPSQSA-N
XLogP3.42
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.72
LogP ≤ 53.42
H-Bond Donors ≤ 53
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'}

Analyze (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 with MolForge

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Related Compounds

(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)-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R)-1-methyl-2-[(Z,2S)-pent-3-en-2-yl]cyclopropyl]propan-1-one
CID 91599308
2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one
CID 76573152
[(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
(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
(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
(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
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
(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
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 46933569
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-enal
CID 11142048
[(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)C(=O)[C@H]1COC(O)(CC)C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is WETJQGIWHMIMAA-LHSZHPSQSA-N. The full InChI is InChI=1S/C25H46O7Si/c1-10-12-16(3)21-24(7,31-21)22(32-33(8,9)23(4,5)6)17(14-26)20(28)18-15-30-25(29,11-2)13-19(18)27/h10,12,16-19,21-22,26-27,29H,11,13-15H2,1-9H3/b12-10-/t16-,17-,18-,19+,21+,22-,24-,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.72 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158330640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).