(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

C27H42O5 — CID 58942702

IUPAC(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
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)C(C)(C)CCC1
InChIInChI=1S/C27H42O5/c1-18(12-13-22-20(3)11-8-15-27(22,5)6)9-7-10-19(2)14-16-31-26-25(30)24(29)21(4)23(17-28)32-26/h7,9-10,12-14,21,23-26,28-30H,8,11,15-17H2,1-6H3/b10-7+,13-12+,18-9+,19-14+/t21-,23-,24+,25-,26?/m1/s1
InChIKeyBUKAFWAWCROKCS-ANVKACBBSA-N
MW446.63 g/mol
LogP4.61
Rot. Bonds8

About (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

(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 (PubChem CID 58942702) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58942702
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(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
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)C(C)(C)CCC1
InChIInChI=1S/C27H42O5/c1-18(12-13-22-20(3)11-8-15-27(22,5)6)9-7-10-19(2)14-16-31-26-25(30)24(29)21(4)23(17-28)32-26/h7,9-10,12-14,21,23-26,28-30H,8,11,15-17H2,1-6H3/b10-7+,13-12+,18-9+,19-14+/t21-,23-,24+,25-,26?/m1/s1
InChIKeyBUKAFWAWCROKCS-ANVKACBBSA-N
XLogP4.61
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
[(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
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,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
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 123878594
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)C(C)(C)CCC1.
What is the InChIKey of (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?
The InChIKey is BUKAFWAWCROKCS-ANVKACBBSA-N. The full InChI is InChI=1S/C27H42O5/c1-18(12-13-22-20(3)11-8-15-27(22,5)6)9-7-10-19(2)14-16-31-26-25(30)24(29)21(4)23(17-28)32-26/h7,9-10,12-14,21,23-26,28-30H,8,11,15-17H2,1-6H3/b10-7+,13-12+,18-9+,19-14+/t21-,23-,24+,25-,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.63 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58942702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).