(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C19H32O8 — CID 162998059

About (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162998059) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162998059
• Molecular Formula: C19H32O8
• Molecular Weight: 388.46 g/mol
• Exact Mass: 388.21
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1=C(C=C[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1
• InChIKey: YAYNNRVFBBEPHH-OLGUCOLHSA-N
• XLogP: -0.78
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.46
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162998059) is (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=C(C=C[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is YAYNNRVFBBEPHH-OLGUCOLHSA-N. The full InChI is InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 388.46 g/mol, XLogP of -0.78, 5 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-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162998059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).