(3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol

C33H60O9 — CID 134973460

IUPAC(3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol
SMILESCOC1C(C)[C@H](O[C@@H]2C(C)O[C@@H](OC3C(C)[C@H](O[C@@H]4C(C)OC(C)C(C)C4C)OC(C)[C@H]3C)C(C)C2O)OC(C)[C@H]1C
InChIInChI=1S/C33H60O9/c1-14-15(2)29(24(11)36-21(14)8)41-33-20(7)28(17(4)23(10)38-33)40-31-18(5)26(34)30(25(12)39-31)42-32-19(6)27(35-13)16(3)22(9)37-32/h14-34H,1-13H3/t14?,15?,16-,17-,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29+,30-,31+,32+,33+/m1/s1
InChIKeyMAALXIFQGUOFPQ-KHRLKATOSA-N
MW600.83 g/mol
LogP5.01
Rot. Bonds7

About (3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol

(3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol (PubChem CID 134973460) has the molecular formula C33H60O9 and a molecular weight of 600.83 g/mol. Its IUPAC name is (3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol.

Molecular Properties

Compound Name(3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol
PubChem CID134973460
Molecular FormulaC33H60O9
Molecular Weight600.83 g/mol
Exact Mass600.42
IUPAC Name(3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol
SMILESCOC1C(C)[C@H](O[C@@H]2C(C)O[C@@H](OC3C(C)[C@H](O[C@@H]4C(C)OC(C)C(C)C4C)OC(C)[C@H]3C)C(C)C2O)OC(C)[C@H]1C
InChIInChI=1S/C33H60O9/c1-14-15(2)29(24(11)36-21(14)8)41-33-20(7)28(17(4)23(10)38-33)40-31-18(5)26(34)30(25(12)39-31)42-32-19(6)27(35-13)16(3)22(9)37-32/h14-34H,1-13H3/t14?,15?,16-,17-,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29+,30-,31+,32+,33+/m1/s1
InChIKeyMAALXIFQGUOFPQ-KHRLKATOSA-N
XLogP5.01
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.83
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol?
The IUPAC name of (3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol (CID 134973460) is (3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol.
What is the SMILES notation for (3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol?
The canonical SMILES for (3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol is COC1C(C)[C@H](O[C@@H]2C(C)O[C@@H](OC3C(C)[C@H](O[C@@H]4C(C)OC(C)C(C)C4C)OC(C)[C@H]3C)C(C)C2O)OC(C)[C@H]1C.
What is the InChIKey of (3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol?
The InChIKey is MAALXIFQGUOFPQ-KHRLKATOSA-N. The full InChI is InChI=1S/C33H60O9/c1-14-15(2)29(24(11)36-21(14)8)41-33-20(7)28(17(4)23(10)38-33)40-31-18(5)26(34)30(25(12)39-31)42-32-19(6)27(35-13)16(3)22(9)37-32/h14-34H,1-13H3/t14?,15?,16-,17-,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29+,30-,31+,32+,33+/m1/s1.
What are the key properties of (3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol?
(3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol has a molecular weight of 600.83 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-[(2S,5R)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy-2,5-dimethyl-6-[(3R,6S)-2,3,5-trimethyl-6-[(3S)-2,4,5,6-tetramethyloxan-3-yl]oxyoxan-4-yl]oxyoxan-4-ol is sourced from PubChem (CID 134973460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).