(3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid

C28H50O15 — CID 91576021

IUPAC(3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid
SMILESCOCC1CC(C)O[C@H](COCCC2C(O)[C@@H](COCCC3C(O)[C@@H](COC)OC(C(=O)O)[C@@H]3O)OC(CO)[C@@H]2O)C1O
InChIInChI=1S/C28H50O15/c1-14-8-15(10-37-2)22(30)20(41-14)12-39-6-4-16-23(31)18(9-29)42-21(24(16)32)13-40-7-5-17-25(33)19(11-38-3)43-27(26(17)34)28(35)36/h14-27,29-34H,4-13H2,1-3H3,(H,35,36)/t14?,15?,16?,17?,18?,19-,20-,21-,22?,23-,24?,25?,26-,27?/m1/s1
InChIKeyCECMPCARQFXSNI-YAJMXTFPSA-N
MW626.69 g/mol
LogP-2.47
Rot. Bonds16

About (3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid

(3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid (PubChem CID 91576021) has the molecular formula C28H50O15 and a molecular weight of 626.69 g/mol. Its IUPAC name is (3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid
PubChem CID91576021
Molecular FormulaC28H50O15
Molecular Weight626.69 g/mol
Exact Mass626.31
IUPAC Name(3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid
SMILESCOCC1CC(C)O[C@H](COCCC2C(O)[C@@H](COCCC3C(O)[C@@H](COC)OC(C(=O)O)[C@@H]3O)OC(CO)[C@@H]2O)C1O
InChIInChI=1S/C28H50O15/c1-14-8-15(10-37-2)22(30)20(41-14)12-39-6-4-16-23(31)18(9-29)42-21(24(16)32)13-40-7-5-17-25(33)19(11-38-3)43-27(26(17)34)28(35)36/h14-27,29-34H,4-13H2,1-3H3,(H,35,36)/t14?,15?,16?,17?,18?,19-,20-,21-,22?,23-,24?,25?,26-,27?/m1/s1
InChIKeyCECMPCARQFXSNI-YAJMXTFPSA-N
XLogP-2.47
TPSA223.29 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 5-2.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid?
The IUPAC name of (3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid (CID 91576021) is (3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid?
The canonical SMILES for (3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid is COCC1CC(C)O[C@H](COCCC2C(O)[C@@H](COCCC3C(O)[C@@H](COC)OC(C(=O)O)[C@@H]3O)OC(CO)[C@@H]2O)C1O.
What is the InChIKey of (3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid?
The InChIKey is CECMPCARQFXSNI-YAJMXTFPSA-N. The full InChI is InChI=1S/C28H50O15/c1-14-8-15(10-37-2)22(30)20(41-14)12-39-6-4-16-23(31)18(9-29)42-21(24(16)32)13-40-7-5-17-25(33)19(11-38-3)43-27(26(17)34)28(35)36/h14-27,29-34H,4-13H2,1-3H3,(H,35,36)/t14?,15?,16?,17?,18?,19-,20-,21-,22?,23-,24?,25?,26-,27?/m1/s1.
What are the key properties of (3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid?
(3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid has a molecular weight of 626.69 g/mol, XLogP of -2.47, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-4-[2-[[(2R,5R)-3,5-dihydroxy-4-[2-[[(2R)-3-hydroxy-4-(methoxymethyl)-6-methyloxan-2-yl]methoxy]ethyl]-6-(hydroxymethyl)oxan-2-yl]methoxy]ethyl]-3,5-dihydroxy-6-(methoxymethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 91576021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).