(2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol

C28H54O15 — CID 124748211

IUPAC(2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol
SMILESCOC[C@H]1O[C@H](O[C@H]2[C@H](OC[C@H](C)O)[C@@H](OC)[C@H](OC[C@H](C)O)O[C@@H]2COC[C@H](C)O)[C@H](OC[C@H](C)O)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C28H54O15/c1-15(29)9-37-14-20-22(24(38-10-16(2)30)25(36-8)27(41-20)40-12-18(4)32)43-28-26(39-11-17(3)31)23(35-7)21(34-6)19(42-28)13-33-5/h15-32H,9-14H2,1-8H3/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyWJMHYVDECNURNU-JHZSGTIFSA-N
MW630.73 g/mol
LogP-1.16
Rot. Bonds20

About (2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol

(2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol (PubChem CID 124748211) has the molecular formula C28H54O15 and a molecular weight of 630.73 g/mol. Its IUPAC name is (2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol
PubChem CID124748211
Molecular FormulaC28H54O15
Molecular Weight630.73 g/mol
Exact Mass630.35
IUPAC Name(2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol
SMILESCOC[C@H]1O[C@H](O[C@H]2[C@H](OC[C@H](C)O)[C@@H](OC)[C@H](OC[C@H](C)O)O[C@@H]2COC[C@H](C)O)[C@H](OC[C@H](C)O)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C28H54O15/c1-15(29)9-37-14-20-22(24(38-10-16(2)30)25(36-8)27(41-20)40-12-18(4)32)43-28-26(39-11-17(3)31)23(35-7)21(34-6)19(42-28)13-33-5/h15-32H,9-14H2,1-8H3/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyWJMHYVDECNURNU-JHZSGTIFSA-N
XLogP-1.16
TPSA182.45 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol with MolForge

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Related Compounds

(2S,3R,4R,5R,6S)-2,3,4-trimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 124798414
(2S,3R,4R,5R,6S)-2,3,4-trimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 124798413
3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid
CID 10949264
(2R,3R,4S,5R,6R)-3,5-dimethoxy-2-(methoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 24744907
3,4,5-trimethoxy-2-(methoxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 91701485
(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-ol
CID 156615341
(2R,3R,4S,5S,6R)-2,3,4,5-tetramethoxy-6-(methoxymethyl)oxane
CID 12900878
(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,4-dimethoxy-6-(methoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-olate
CID 101101099
(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]oxane
CID 101182912
2-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyethanol
CID 129030971
(2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol
CID 163409526
(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-ol
CID 101341910

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol (CID 124748211) is (2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol is COC[C@H]1O[C@H](O[C@H]2[C@H](OC[C@H](C)O)[C@@H](OC)[C@H](OC[C@H](C)O)O[C@@H]2COC[C@H](C)O)[C@H](OC[C@H](C)O)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of (2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol?
The InChIKey is WJMHYVDECNURNU-JHZSGTIFSA-N. The full InChI is InChI=1S/C28H54O15/c1-15(29)9-37-14-20-22(24(38-10-16(2)30)25(36-8)27(41-20)40-12-18(4)32)43-28-26(39-11-17(3)31)23(35-7)21(34-6)19(42-28)13-33-5/h15-32H,9-14H2,1-8H3/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+/m0/s1.
What are the key properties of (2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol?
(2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol has a molecular weight of 630.73 g/mol, XLogP of -1.16, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol is sourced from PubChem (CID 124748211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).