(2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol

C31H44O7 — CID 129175850

About (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol

(2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 129175850) has the molecular formula C31H44O7 and a molecular weight of 528.69 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 129175850
• Molecular Formula: C31H44O7
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.31
• IUPAC Name: (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: Cc1ccc(C2c3cc(OC(C)C)ccc3C[C@H](CO)[C@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1C(C)(C)C
• InChI: InChI=1S/C31H44O7/c1-17(2)38-22-10-9-19-11-21(14-32)24(15-36-30-29(35)28(34)26(33)16-37-30)27(23(19)13-22)20-8-7-18(3)25(12-20)31(4,5)6/h7-10,12-13,17,21,24,26-30,32-35H,11,14-16H2,1-6H3/t21-,24-,26-,27?,28+,29-,30-/m1/s1
• InChIKey: JSMLEIPOCLQDTH-HPLUXFFPSA-N
• XLogP: 3.45
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol (CID 129175850) is (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol is Cc1ccc(C2c3cc(OC(C)C)ccc3C[C@H](CO)[C@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1C(C)(C)C.

What is the InChIKey of (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is JSMLEIPOCLQDTH-HPLUXFFPSA-N. The full InChI is InChI=1S/C31H44O7/c1-17(2)38-22-10-9-19-11-21(14-32)24(15-36-30-29(35)28(34)26(33)16-37-30)27(23(19)13-22)20-8-7-18(3)25(12-20)31(4,5)6/h7-10,12-13,17,21,24,26-30,32-35H,11,14-16H2,1-6H3/t21-,24-,26-,27?,28+,29-,30-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?

(2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 528.69 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-7-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 129175850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).