(2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol

C29H39ClO7 — CID 129181875

About (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-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-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 129181875) has the molecular formula C29H39ClO7 and a molecular weight of 535.08 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-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-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 129181875
• Molecular Formula: C29H39ClO7
• Molecular Weight: 535.08 g/mol
• Exact Mass: 534.24
• IUPAC Name: (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: COc1ccc(C2c3cc(Cl)c(C)cc3C[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/C29H39ClO7/c1-15-8-17-9-18(12-31)20(13-36-28-27(34)26(33)23(32)14-37-28)25(19(17)11-22(15)30)16-6-7-24(35-5)21(10-16)29(2,3)4/h6-8,10-11,18,20,23,25-28,31-34H,9,12-14H2,1-5H3/t18-,20-,23-,25?,26+,27-,28-/m1/s1
• InChIKey: FIRLAASHUXGUCV-GMZJJQJHSA-N
• XLogP: 3.32
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.08
LogP ≤ 5	3.32
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-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-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-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol (CID 129181875) is (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-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-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-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-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol is COc1ccc(C2c3cc(Cl)c(C)cc3C[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-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is FIRLAASHUXGUCV-GMZJJQJHSA-N. The full InChI is InChI=1S/C29H39ClO7/c1-15-8-17-9-18(12-31)20(13-36-28-27(34)26(33)23(32)14-37-28)25(19(17)11-22(15)30)16-6-7-24(35-5)21(10-16)29(2,3)4/h6-8,10-11,18,20,23,25-28,31-34H,9,12-14H2,1-5H3/t18-,20-,23-,25?,26+,27-,28-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[[(2S,3S)-1-(3-tert-butyl-4-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-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-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 535.08 g/mol, XLogP of 3.32, 6 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-methoxyphenyl)-7-chloro-3-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 129181875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).