(2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol

C21H38O6 — CID 127025529

IUPAC(2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol
SMILESCC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO
InChIInChI=1S/C21H38O6/c1-14(8-10-21(4)15(2)6-5-7-16(21)3)9-11-27-20(18(25)13-23)19(26)17(24)12-22/h6,9,16-20,22-26H,5,7-8,10-13H2,1-4H3/b14-9+/t16-,17-,18-,19-,20-,21-/m1/s1
InChIKeyNUQRDCRYPQGHIN-IXQNCCIPSA-N
MW386.53 g/mol
LogP1.55
Rot. Bonds11

About (2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol

(2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol (PubChem CID 127025529) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is (2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol
PubChem CID127025529
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name(2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol
SMILESCC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO
InChIInChI=1S/C21H38O6/c1-14(8-10-21(4)15(2)6-5-7-16(21)3)9-11-27-20(18(25)13-23)19(26)17(24)12-22/h6,9,16-20,22-26H,5,7-8,10-13H2,1-4H3/b14-9+/t16-,17-,18-,19-,20-,21-/m1/s1
InChIKeyNUQRDCRYPQGHIN-IXQNCCIPSA-N
XLogP1.55
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol?
The IUPAC name of (2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol (CID 127025529) is (2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol.
What is the SMILES notation for (2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol?
The canonical SMILES for (2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol is CC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol?
The InChIKey is NUQRDCRYPQGHIN-IXQNCCIPSA-N. The full InChI is InChI=1S/C21H38O6/c1-14(8-10-21(4)15(2)6-5-7-16(21)3)9-11-27-20(18(25)13-23)19(26)17(24)12-22/h6,9,16-20,22-26H,5,7-8,10-13H2,1-4H3/b14-9+/t16-,17-,18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol?
(2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol has a molecular weight of 386.53 g/mol, XLogP of 1.55, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-4-[(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol is sourced from PubChem (CID 127025529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).