(2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C21H36O11 — CID 54587751

IUPAC(2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCC(C)(O)[C@H]1CC=C(CO[C@H]2O[C@@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1
InChIInChI=1S/C21H36O11/c1-21(2,28)11-5-3-10(4-6-11)7-29-20-18(27)16(25)15(24)13(32-20)9-31-19-17(26)14(23)12(22)8-30-19/h3,11-20,22-28H,4-9H2,1-2H3/t11-,12-,13-,14+,15-,16+,17-,18-,19+,20-/m0/s1
InChIKeyMQXZFEFINCOMLT-SVOIQLESSA-N
MW464.51 g/mol
LogP-2.24
Rot. Bonds7

About (2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 54587751) has the molecular formula C21H36O11 and a molecular weight of 464.51 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID54587751
Molecular FormulaC21H36O11
Molecular Weight464.51 g/mol
Exact Mass464.23
IUPAC Name(2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCC(C)(O)[C@H]1CC=C(CO[C@H]2O[C@@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1
InChIInChI=1S/C21H36O11/c1-21(2,28)11-5-3-10(4-6-11)7-29-20-18(27)16(25)15(24)13(32-20)9-31-19-17(26)14(23)12(22)8-30-19/h3,11-20,22-28H,4-9H2,1-2H3/t11-,12-,13-,14+,15-,16+,17-,18-,19+,20-/m0/s1
InChIKeyMQXZFEFINCOMLT-SVOIQLESSA-N
XLogP-2.24
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500464.51
LogP ≤ 5-2.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 54587751) is (2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is CC(C)(O)[C@H]1CC=C(CO[C@H]2O[C@@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is MQXZFEFINCOMLT-SVOIQLESSA-N. The full InChI is InChI=1S/C21H36O11/c1-21(2,28)11-5-3-10(4-6-11)7-29-20-18(27)16(25)15(24)13(32-20)9-31-19-17(26)14(23)12(22)8-30-19/h3,11-20,22-28H,4-9H2,1-2H3/t11-,12-,13-,14+,15-,16+,17-,18-,19+,20-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 464.51 g/mol, XLogP of -2.24, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 54587751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).