(2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C15H26O8 — CID 101204061

IUPAC(2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)[C@]1(O)C=C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C15H26O8/c1-7(2)15(21)4-3-8(17)9(5-15)22-14-13(20)12(19)11(18)10(6-16)23-14/h3-4,7-14,16-21H,5-6H2,1-2H3/t8-,9+,10+,11+,12-,13+,14+,15-/m0/s1
InChIKeyKTKYQNJCQDSRNE-AEOVWNSXSA-N
MW334.37 g/mol
LogP-2.12
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101204061) has the molecular formula C15H26O8 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID101204061
Molecular FormulaC15H26O8
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name(2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)[C@]1(O)C=C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C15H26O8/c1-7(2)15(21)4-3-8(17)9(5-15)22-14-13(20)12(19)11(18)10(6-16)23-14/h3-4,7-14,16-21H,5-6H2,1-2H3/t8-,9+,10+,11+,12-,13+,14+,15-/m0/s1
InChIKeyKTKYQNJCQDSRNE-AEOVWNSXSA-N
XLogP-2.12
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.37
LogP ≤ 5-2.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11380413
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163098428
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101204061) is (2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)[C@]1(O)C=C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KTKYQNJCQDSRNE-AEOVWNSXSA-N. The full InChI is InChI=1S/C15H26O8/c1-7(2)15(21)4-3-8(17)9(5-15)22-14-13(20)12(19)11(18)10(6-16)23-14/h3-4,7-14,16-21H,5-6H2,1-2H3/t8-,9+,10+,11+,12-,13+,14+,15-/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 334.37 g/mol, XLogP of -2.12, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101204061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).