(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol

C24H42O11 — CID 11785450

IUPAC(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
SMILESCC1=C(CC[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C24H42O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)26)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15-,16+,17-,18+,19-,20+,21+,22+,23+/m0/s1
InChIKeyPJGKCAZWVWAWST-RFLZVGJCSA-N
MW506.59 g/mol
LogP-1.07
Rot. Bonds9

About (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol (PubChem CID 11785450) has the molecular formula C24H42O11 and a molecular weight of 506.59 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
PubChem CID11785450
Molecular FormulaC24H42O11
Molecular Weight506.59 g/mol
Exact Mass506.27
IUPAC Name(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
SMILESCC1=C(CC[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C24H42O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)26)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15-,16+,17-,18+,19-,20+,21+,22+,23+/m0/s1
InChIKeyPJGKCAZWVWAWST-RFLZVGJCSA-N
XLogP-1.07
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 5-1.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol (CID 11785450) is (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-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-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol is CC1=C(CC[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
The InChIKey is PJGKCAZWVWAWST-RFLZVGJCSA-N. The full InChI is InChI=1S/C24H42O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)26)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15-,16+,17-,18+,19-,20+,21+,22+,23+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol has a molecular weight of 506.59 g/mol, XLogP of -1.07, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 11785450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).