(2S,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C24H42O12 — CID 162954727

About (2S,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 162954727) has the molecular formula C24H42O12 and a molecular weight of 522.59 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• PubChem CID: 162954727
• Molecular Formula: C24H42O12
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.27
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES: CC1=C(CC[C@@H](C)O)C(C)(C)C[C@H](O[C@H]2O[C@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C24H42O12/c1-10(25)5-6-12-11(2)16(27)14(7-24(12,3)4)35-23-21(32)19(30)18(29)15(36-23)9-34-22-20(31)17(28)13(26)8-33-22/h10,13-23,25-32H,5-9H2,1-4H3/t10-,13+,14+,15-,16-,17-,18-,19+,20-,21-,22-,23+/m1/s1
• InChIKey: MHTNCTLSGFGCDJ-FWWZJAALSA-N
• XLogP: -2.10
• TPSA: 198.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 162954727) is (2S,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-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]3OC[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

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

The InChIKey is MHTNCTLSGFGCDJ-FWWZJAALSA-N. The full InChI is InChI=1S/C24H42O12/c1-10(25)5-6-12-11(2)16(27)14(7-24(12,3)4)35-23-21(32)19(30)18(29)15(36-23)9-34-22-20(31)17(28)13(26)8-33-22/h10,13-23,25-32H,5-9H2,1-4H3/t10-,13+,14+,15-,16-,17-,18-,19+,20-,21-,22-,23+/m1/s1.

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

(2S,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 522.59 g/mol, XLogP of -2.10, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 162954727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).