(2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol

C20H36O6 — CID 162849436

IUPAC(2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol
SMILESC[C@@H](CCCC1=CC[C@@H](C(C)(C)O)CC1)CO[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H36O6/c1-13(11-25-19-18(23)17(22)16(21)12-26-19)5-4-6-14-7-9-15(10-8-14)20(2,3)24/h7,13,15-19,21-24H,4-6,8-12H2,1-3H3/t13-,15+,16-,17+,18+,19+/m0/s1
InChIKeyWWRXLDHNBDKQEC-RJBYQVBTSA-N
MW372.50 g/mol
LogP1.75
Rot. Bonds8

About (2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol

(2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol (PubChem CID 162849436) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol
PubChem CID162849436
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name(2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol
SMILESC[C@@H](CCCC1=CC[C@@H](C(C)(C)O)CC1)CO[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H36O6/c1-13(11-25-19-18(23)17(22)16(21)12-26-19)5-4-6-14-7-9-15(10-8-14)20(2,3)24/h7,13,15-19,21-24H,4-6,8-12H2,1-3H3/t13-,15+,16-,17+,18+,19+/m0/s1
InChIKeyWWRXLDHNBDKQEC-RJBYQVBTSA-N
XLogP1.75
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

Perilloside C
CID 73815070
Citronellyl beta-sophoroside
CID 131751330
Ncgc00380684-01_C16H28O7_
CID 56776223
(2R,3R,4S,5R,6S)-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 57384017
(30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol
CID 9876222
Terpineol-O-glucopyranoside
CID 170151
2-(Hydroxymethyl)-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]oxane-3,4,5-triol
CID 73745655
(-)-trans-Carveol glucoside
CID 10710378
L-Citronellol glucoside
CID 14239337
Rhodopin glucoside
CID 447386
2-(4-methyl-3-cyclohexen-1-yl)-2-propanyl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CID 14682777
NCGC00381101-01_C22H40O11_(3E)-7-Hydroxy-3,7-dimethyl-3-octen-1-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CID 56776227

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol (CID 162849436) is (2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol is C[C@@H](CCCC1=CC[C@@H](C(C)(C)O)CC1)CO[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol?
The InChIKey is WWRXLDHNBDKQEC-RJBYQVBTSA-N. The full InChI is InChI=1S/C20H36O6/c1-13(11-25-19-18(23)17(22)16(21)12-26-19)5-4-6-14-7-9-15(10-8-14)20(2,3)24/h7,13,15-19,21-24H,4-6,8-12H2,1-3H3/t13-,15+,16-,17+,18+,19+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol?
(2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol has a molecular weight of 372.50 g/mol, XLogP of 1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162849436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).