[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate

C35H60O13 — CID 122180953

IUPAC[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
SMILESCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C35H60O13/c1-9-11-13-14-15-17-19-41-34-28(40)31(29(22(5)42-34)46-26(38)18-16-12-10-2)48-35-33(45-25(8)37)32(47-27(39)20-21(3)4)30(23(6)43-35)44-24(7)36/h21-23,28-35,40H,9-20H2,1-8H3/t22-,23-,28+,29-,30-,31-,32+,33+,34+,35-/m0/s1
InChIKeyCPHOXAYOVGIKKU-ZIGAZZGJSA-N
MW688.85 g/mol
LogP4.91
Rot. Bonds20

About [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate

[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate (PubChem CID 122180953) has the molecular formula C35H60O13 and a molecular weight of 688.85 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
PubChem CID122180953
Molecular FormulaC35H60O13
Molecular Weight688.85 g/mol
Exact Mass688.40
IUPAC Name[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
SMILESCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C35H60O13/c1-9-11-13-14-15-17-19-41-34-28(40)31(29(22(5)42-34)46-26(38)18-16-12-10-2)48-35-33(45-25(8)37)32(47-27(39)20-21(3)4)30(23(6)43-35)44-24(7)36/h21-23,28-35,40H,9-20H2,1-8H3/t22-,23-,28+,29-,30-,31-,32+,33+,34+,35-/m0/s1
InChIKeyCPHOXAYOVGIKKU-ZIGAZZGJSA-N
XLogP4.91
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate (CID 122180953) is [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate is CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@H]2OC(C)=O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate?
The InChIKey is CPHOXAYOVGIKKU-ZIGAZZGJSA-N. The full InChI is InChI=1S/C35H60O13/c1-9-11-13-14-15-17-19-41-34-28(40)31(29(22(5)42-34)46-26(38)18-16-12-10-2)48-35-33(45-25(8)37)32(47-27(39)20-21(3)4)30(23(6)43-35)44-24(7)36/h21-23,28-35,40H,9-20H2,1-8H3/t22-,23-,28+,29-,30-,31-,32+,33+,34+,35-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate?
[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate has a molecular weight of 688.85 g/mol, XLogP of 4.91, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-(3-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate is sourced from PubChem (CID 122180953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).