methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate

C22H42O8Si — CID 54008124

IUPACmethyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate
SMILESC=CCO[C@H]1[C@@H](O)[C@@H](C(O)[Si](C)(C)C(C)(C)C)O[C@@H](OCCCCCC(=O)OC)[C@@H]1O
InChIInChI=1S/C22H42O8Si/c1-8-13-28-18-16(24)19(20(26)31(6,7)22(2,3)4)30-21(17(18)25)29-14-11-9-10-12-15(23)27-5/h8,16-21,24-26H,1,9-14H2,2-7H3/t16-,17-,18+,19+,20?,21-/m1/s1
InChIKeyKQIMMBIDLOBNOR-YHWRSQTFSA-N
MW462.66 g/mol
LogP2.16
Rot. Bonds12

About methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate

methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate (PubChem CID 54008124) has the molecular formula C22H42O8Si and a molecular weight of 462.66 g/mol. Its IUPAC name is methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate
PubChem CID54008124
Molecular FormulaC22H42O8Si
Molecular Weight462.66 g/mol
Exact Mass462.26
IUPAC Namemethyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate
SMILESC=CCO[C@H]1[C@@H](O)[C@@H](C(O)[Si](C)(C)C(C)(C)C)O[C@@H](OCCCCCC(=O)OC)[C@@H]1O
InChIInChI=1S/C22H42O8Si/c1-8-13-28-18-16(24)19(20(26)31(6,7)22(2,3)4)30-21(17(18)25)29-14-11-9-10-12-15(23)27-5/h8,16-21,24-26H,1,9-14H2,2-7H3/t16-,17-,18+,19+,20?,21-/m1/s1
InChIKeyKQIMMBIDLOBNOR-YHWRSQTFSA-N
XLogP2.16
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate?
The IUPAC name of methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate (CID 54008124) is methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate is C=CCO[C@H]1[C@@H](O)[C@@H](C(O)[Si](C)(C)C(C)(C)C)O[C@@H](OCCCCCC(=O)OC)[C@@H]1O.
What is the InChIKey of methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate?
The InChIKey is KQIMMBIDLOBNOR-YHWRSQTFSA-N. The full InChI is InChI=1S/C22H42O8Si/c1-8-13-28-18-16(24)19(20(26)31(6,7)22(2,3)4)30-21(17(18)25)29-14-11-9-10-12-15(23)27-5/h8,16-21,24-26H,1,9-14H2,2-7H3/t16-,17-,18+,19+,20?,21-/m1/s1.
What are the key properties of methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate?
methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate has a molecular weight of 462.66 g/mol, XLogP of 2.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2R,3R,4S,5R,6S)-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-3,5-dihydroxy-4-prop-2-enoxyoxan-2-yl]oxyhexanoate is sourced from PubChem (CID 54008124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).