(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol

C15H26O6 — CID 56609033

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol
SMILESCC1=CC(C)(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C15H26O6/c1-8-4-9(6-15(2,3)5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h5,9-14,16-19H,4,6-7H2,1-3H3/t9?,10-,11-,12+,13-,14-/m1/s1
InChIKeySPLHUKKVCRLTNG-MXNNCRBYSA-N
MW302.37 g/mol
LogP-0.06
Rot. Bonds3

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol (PubChem CID 56609033) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol
PubChem CID56609033
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol
SMILESCC1=CC(C)(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C15H26O6/c1-8-4-9(6-15(2,3)5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h5,9-14,16-19H,4,6-7H2,1-3H3/t9?,10-,11-,12+,13-,14-/m1/s1
InChIKeySPLHUKKVCRLTNG-MXNNCRBYSA-N
XLogP-0.06
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
CID 22524433
4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one
CID 162849600
4-[(4R)-2,6,6-trimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one
CID 162900876
2-[[2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73076048
(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,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
(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,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
2-(hydroxymethyl)-6-[3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 72809622

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol (CID 56609033) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol is CC1=CC(C)(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol?
The InChIKey is SPLHUKKVCRLTNG-MXNNCRBYSA-N. The full InChI is InChI=1S/C15H26O6/c1-8-4-9(6-15(2,3)5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h5,9-14,16-19H,4,6-7H2,1-3H3/t9?,10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol has a molecular weight of 302.37 g/mol, XLogP of -0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3,5,5-trimethylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol is sourced from PubChem (CID 56609033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).