(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol

C19H34O7 — CID 125039885

IUPAC(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol
SMILESCC1=C(CC[C@H](C)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C19H34O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12+,14-,15-,16+,17-,18-/m0/s1
InChIKeyQOLJILMTPKQQQA-SPZLIACDSA-N
MW374.47 g/mol
LogP0.47
Rot. Bonds6

About (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 125039885) has the molecular formula C19H34O7 and a molecular weight of 374.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol
PubChem CID125039885
Molecular FormulaC19H34O7
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Name(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol
SMILESCC1=C(CC[C@H](C)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C19H34O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12+,14-,15-,16+,17-,18-/m0/s1
InChIKeyQOLJILMTPKQQQA-SPZLIACDSA-N
XLogP0.47
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

5-hydroxy-2,4,4-trimethyl-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
CID 163018913
2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexa-2,5-dien-1-one
CID 102126257
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 163023141
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101426793
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
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-nonan-2-yloxyoxane-3,4,5-triol
CID 20813434
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol (CID 125039885) is (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol is CC1=C(CC[C@H](C)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is QOLJILMTPKQQQA-SPZLIACDSA-N. The full InChI is InChI=1S/C19H34O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12+,14-,15-,16+,17-,18-/m0/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 374.47 g/mol, XLogP of 0.47, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 125039885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).