(2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C18H34O10 — CID 118711819

IUPAC(2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCCCCC[C@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H34O10/c1-3-4-5-6-9(2)27-18-16(24)14(22)13(21)11(28-18)8-26-17-15(23)12(20)10(19)7-25-17/h9-24H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14-,15+,16+,17-,18+/m0/s1
InChIKeyCMNGMGGJQXLNNS-BJNPHDPWSA-N
MW410.46 g/mol
LogP-1.76
Rot. Bonds9

About (2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 118711819) has the molecular formula C18H34O10 and a molecular weight of 410.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID118711819
Molecular FormulaC18H34O10
Molecular Weight410.46 g/mol
Exact Mass410.22
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCCCCC[C@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H34O10/c1-3-4-5-6-9(2)27-18-16(24)14(22)13(21)11(28-18)8-26-17-15(23)12(20)10(19)7-25-17/h9-24H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14-,15+,16+,17-,18+/m0/s1
InChIKeyCMNGMGGJQXLNNS-BJNPHDPWSA-N
XLogP-1.76
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 118711819) is (2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is CCCCC[C@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is CMNGMGGJQXLNNS-BJNPHDPWSA-N. The full InChI is InChI=1S/C18H34O10/c1-3-4-5-6-9(2)27-18-16(24)14(22)13(21)11(28-18)8-26-17-15(23)12(20)10(19)7-25-17/h9-24H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14-,15+,16+,17-,18+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 410.46 g/mol, XLogP of -1.76, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 118711819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).