methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate

C28H54O10Si — CID 11330674

IUPACmethyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
SMILESC=CC[C@@H](O)C(C)(C)[C@]1(OC)O[C@H](C[C@H](OC)[C@@H](OCOC)C(=O)OC)C[C@H](OC)[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C28H54O10Si/c1-12-16-23(29)27(5,6)28(35-11)25(38-39(13-2,14-3)15-4)22(33-9)18-20(37-28)17-21(32-8)24(26(30)34-10)36-19-31-7/h12,20-25,29H,1,13-19H2,2-11H3/t20-,21+,22+,23-,24-,25+,28-/m1/s1
InChIKeyOSVBSCZXRRYVSX-ROWORWDSSA-N
MW578.82 g/mol
LogP4.05
Rot. Bonds19

About methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate

methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate (PubChem CID 11330674) has the molecular formula C28H54O10Si and a molecular weight of 578.82 g/mol. Its IUPAC name is methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
PubChem CID11330674
Molecular FormulaC28H54O10Si
Molecular Weight578.82 g/mol
Exact Mass578.35
IUPAC Namemethyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
SMILESC=CC[C@@H](O)C(C)(C)[C@]1(OC)O[C@H](C[C@H](OC)[C@@H](OCOC)C(=O)OC)C[C@H](OC)[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C28H54O10Si/c1-12-16-23(29)27(5,6)28(35-11)25(38-39(13-2,14-3)15-4)22(33-9)18-20(37-28)17-21(32-8)24(26(30)34-10)36-19-31-7/h12,20-25,29H,1,13-19H2,2-11H3/t20-,21+,22+,23-,24-,25+,28-/m1/s1
InChIKeyOSVBSCZXRRYVSX-ROWORWDSSA-N
XLogP4.05
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.82
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate with MolForge

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Related Compounds

[(3S,4R,5S,6R,7S)-9-[(4R,5R,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-3-methoxy-5,7-dimethyl-8-oxonon-1-en-4-yl] 2-methoxyacetate
CID 16732247
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
(2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5S,7S,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-triethylsilyloxyoxan-2-yl]-2-hydroxy-3-methoxybutanoic acid
CID 134872485
(1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one
CID 155930032
methyl (2S,3R)-4-[(2R,4R,5R)-6-[(Z,3S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 60127696
(2S,3R)-4-[(2R,4R,5R)-6-[(Z,3S,7S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
CID 60127698
methyl (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 60127699
(2S,3R)-4-[(2R,4R,5R)-6-[(Z,3S,7R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
CID 60127700
methyl (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 60127703
(1R,3R,4S,7S,9S,11S,14R,15R)-7-[(Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-11,13-dihydroxy-3,9,15-trimethoxy-4-(methoxymethoxy)-12,12,14-trimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 60127706
methyl (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 60127707
(2S,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
CID 60127717

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?
The IUPAC name of methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate (CID 11330674) is methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate.
What is the SMILES notation for methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?
The canonical SMILES for methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate is C=CC[C@@H](O)C(C)(C)[C@]1(OC)O[C@H](C[C@H](OC)[C@@H](OCOC)C(=O)OC)C[C@H](OC)[C@@H]1O[Si](CC)(CC)CC.
What is the InChIKey of methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?
The InChIKey is OSVBSCZXRRYVSX-ROWORWDSSA-N. The full InChI is InChI=1S/C28H54O10Si/c1-12-16-23(29)27(5,6)28(35-11)25(38-39(13-2,14-3)15-4)22(33-9)18-20(37-28)17-21(32-8)24(26(30)34-10)36-19-31-7/h12,20-25,29H,1,13-19H2,2-11H3/t20-,21+,22+,23-,24-,25+,28-/m1/s1.
What are the key properties of methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?
methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate has a molecular weight of 578.82 g/mol, XLogP of 4.05, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate is sourced from PubChem (CID 11330674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).