(2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H40O6 — CID 173343349

IUPAC(2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=C/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H40O6/c1-17(11-12-20-19(3)10-7-14-26(20,4)5)8-6-9-18(2)13-15-31-25-24(30)23(29)22(28)21(16-27)32-25/h6,8-9,11-13,21-25,27-30H,7,10,14-16H2,1-5H3/b9-6?,12-11?,17-8?,18-13+/t21-,22-,23+,24-,25-/m1/s1
InChIKeyCANKXEMSSRKEGQ-ZYPMBDDXSA-N
MW448.60 g/mol
LogP3.33
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 173343349) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID173343349
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=C/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H40O6/c1-17(11-12-20-19(3)10-7-14-26(20,4)5)8-6-9-18(2)13-15-31-25-24(30)23(29)22(28)21(16-27)32-25/h6,8-9,11-13,21-25,27-30H,7,10,14-16H2,1-5H3/b9-6?,12-11?,17-8?,18-13+/t21-,22-,23+,24-,25-/m1/s1
InChIKeyCANKXEMSSRKEGQ-ZYPMBDDXSA-N
XLogP3.33
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(3R,4S,5S,6S)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 58942702
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10344311
(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11295920
2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane
CID 14991239
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 123878594
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
tert-butyl-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-dimethylsilane
CID 10916393
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 173343349) is (2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C=CC1=C(C)CCCC1(C)C)=CC=C/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CANKXEMSSRKEGQ-ZYPMBDDXSA-N. The full InChI is InChI=1S/C26H40O6/c1-17(11-12-20-19(3)10-7-14-26(20,4)5)8-6-9-18(2)13-15-31-25-24(30)23(29)22(28)21(16-27)32-25/h6,8-9,11-13,21-25,27-30H,7,10,14-16H2,1-5H3/b9-6?,12-11?,17-8?,18-13+/t21-,22-,23+,24-,25-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 448.60 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 173343349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).