(2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol

C29H54O5 — CID 161084104

IUPAC(2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol
SMILESCCC1C[C@@H](O[C@H]2C(O[C@@H]3OC(CC)[C@@H](C)C(C)[C@@H]3C)[C@H](C)C(CC)O[C@@H]2O)C(C)C(C)[C@@H]1C
InChIInChI=1S/C29H54O5/c1-11-22-14-25(19(8)15(4)17(22)6)31-27-26(21(10)24(13-3)32-28(27)30)34-29-20(9)16(5)18(7)23(12-2)33-29/h15-30H,11-14H2,1-10H3/t15?,16?,17-,18-,19?,20-,21+,22?,23?,24?,25+,26?,27-,28-,29-/m0/s1
InChIKeyUGGYLAJESHGMAJ-IDKLORSZSA-N
MW482.75 g/mol
LogP6.27
Rot. Bonds7

About (2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol

(2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol (PubChem CID 161084104) has the molecular formula C29H54O5 and a molecular weight of 482.75 g/mol. Its IUPAC name is (2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol.

Molecular Properties

Compound Name(2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol
PubChem CID161084104
Molecular FormulaC29H54O5
Molecular Weight482.75 g/mol
Exact Mass482.40
IUPAC Name(2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol
SMILESCCC1C[C@@H](O[C@H]2C(O[C@@H]3OC(CC)[C@@H](C)C(C)[C@@H]3C)[C@H](C)C(CC)O[C@@H]2O)C(C)C(C)[C@@H]1C
InChIInChI=1S/C29H54O5/c1-11-22-14-25(19(8)15(4)17(22)6)31-27-26(21(10)24(13-3)32-28(27)30)34-29-20(9)16(5)18(7)23(12-2)33-29/h15-30H,11-14H2,1-10H3/t15?,16?,17-,18-,19?,20-,21+,22?,23?,24?,25+,26?,27-,28-,29-/m0/s1
InChIKeyUGGYLAJESHGMAJ-IDKLORSZSA-N
XLogP6.27
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4-bis[[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy]-5-methyloxane
CID 134169133
(2R,4S,5R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoxane-2,3,5-triol
CID 126492470
(3R,4S,6R)-2-ethyl-4-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(4S,5S)-6-ethyl-2,4,5-trimethyloxan-3-yl]oxy-3,5-dimethyloxane
CID 158555305
2-ethyl-3-[6-ethyl-5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane
CID 22974905
(2S,3S,6S)-2-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxane
CID 90909875
3-(6-ethyl-5-hydroxy-3,4-dimethyloxan-2-yl)oxy-4,6-dimethylcyclohexane-1,2-diol
CID 59612294
(3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59101140
(2S,3R,5S)-5-ethyl-3,4-dimethyloxolan-2-ol
CID 59063589
(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(3R,4S,6R)-2-ethyl-6-methoxy-3,5-dimethyloxan-4-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(2R,4S,5S)-6-ethyl-2-[(3R,4S,6S)-2-ethyl-6-[(2S,4S,5S)-6-ethyl-2-methoxy-4,5-dimethyloxan-3-yl]oxy-3,5-dimethyloxan-4-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4S,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-[(2S,4S,5S)-6-ethyl-2-methoxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol;(3R,4S,6R)-2-ethyl-4-[(2R,4S,5S)-6-ethyl-3-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-methoxy-3,5-dimethyloxane
CID 163701937
(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(3R,4S,6R)-2-ethyl-6-[(3R,4S,6S)-2-ethyl-6-methoxy-3,5-dimethyloxan-4-yl]oxy-3,5-dimethyloxan-4-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 163909769
(2R,4S,5S)-6-ethyl-2-[(3R,4S,6R)-2-ethyl-6-[(3R,4S,6R)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-[(2S,4S,5S)-6-ethyl-2-methoxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,5-dimethyloxan-4-yl]oxy-3,5-dimethyloxan-4-yl]oxy-4,5-dimethyloxan-3-ol
CID 163470455
1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 70990683

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol?
The IUPAC name of (2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol (CID 161084104) is (2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol.
What is the SMILES notation for (2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol?
The canonical SMILES for (2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol is CCC1C[C@@H](O[C@H]2C(O[C@@H]3OC(CC)[C@@H](C)C(C)[C@@H]3C)[C@H](C)C(CC)O[C@@H]2O)C(C)C(C)[C@@H]1C.
What is the InChIKey of (2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol?
The InChIKey is UGGYLAJESHGMAJ-IDKLORSZSA-N. The full InChI is InChI=1S/C29H54O5/c1-11-22-14-25(19(8)15(4)17(22)6)31-27-26(21(10)24(13-3)32-28(27)30)34-29-20(9)16(5)18(7)23(12-2)33-29/h15-30H,11-14H2,1-10H3/t15?,16?,17-,18-,19?,20-,21+,22?,23?,24?,25+,26?,27-,28-,29-/m0/s1.
What are the key properties of (2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol?
(2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol has a molecular weight of 482.75 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-6-ethyl-3-[(1R,4R)-5-ethyl-2,3,4-trimethylcyclohexyl]oxy-4-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyloxan-2-ol is sourced from PubChem (CID 161084104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).