[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate

C29H52O12 — CID 163162755

IUPAC[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate
SMILESCCCCCCCCO[C@@H]1O[C@H](COC(=O)[C@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H52O12/c1-7-9-10-11-12-13-14-36-29-25(21(31)20(30)19(39-29)15-37-27(35)17(5)8-2)41-28-23(33)22(32)24(18(6)38-28)40-26(34)16(3)4/h16-25,28-33H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,22+,23-,24+,25-,28+,29-/m1/s1
InChIKeyROMBWQMOXPQRQK-SWWKFHONSA-N
MW592.72 g/mol
LogP1.82
Rot. Bonds16

About [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate

[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate (PubChem CID 163162755) has the molecular formula C29H52O12 and a molecular weight of 592.72 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate
PubChem CID163162755
Molecular FormulaC29H52O12
Molecular Weight592.72 g/mol
Exact Mass592.35
IUPAC Name[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate
SMILESCCCCCCCCO[C@@H]1O[C@H](COC(=O)[C@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H52O12/c1-7-9-10-11-12-13-14-36-29-25(21(31)20(30)19(39-29)15-37-27(35)17(5)8-2)41-28-23(33)22(32)24(18(6)38-28)40-26(34)16(3)4/h16-25,28-33H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,22+,23-,24+,25-,28+,29-/m1/s1
InChIKeyROMBWQMOXPQRQK-SWWKFHONSA-N
XLogP1.82
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate with MolForge

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Related Compounds

(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-octoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 10026088
[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
CID 101206625
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 56594815
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 10605607
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-6-butoxy-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162965326
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6S)-2-(6-aminohexoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 155926106
(11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 162965505
(2R,3R,4R,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98046561
(2R,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731022
(2R,3R,4S,5S,6R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70701336
(2S,4S,5S)-2-[(3S,4R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 161172071

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate (CID 163162755) is [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate is CCCCCCCCO[C@@H]1O[C@H](COC(=O)[C@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate?
The InChIKey is ROMBWQMOXPQRQK-SWWKFHONSA-N. The full InChI is InChI=1S/C29H52O12/c1-7-9-10-11-12-13-14-36-29-25(21(31)20(30)19(39-29)15-37-27(35)17(5)8-2)41-28-23(33)22(32)24(18(6)38-28)40-26(34)16(3)4/h16-25,28-33H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,22+,23-,24+,25-,28+,29-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate?
[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate has a molecular weight of 592.72 g/mol, XLogP of 1.82, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl (2R)-2-methylbutanoate is sourced from PubChem (CID 163162755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).