(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

C26H31ClO8 — CID 90127754

About (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 90127754) has the molecular formula C26H31ClO8 and a molecular weight of 506.98 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
• PubChem CID: 90127754
• Molecular Formula: C26H31ClO8
• Molecular Weight: 506.98 g/mol
• Exact Mass: 506.17
• IUPAC Name: (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
• SMILES: COC1(c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C26H31ClO8/c1-32-26(24(31)23(30)22(29)21(12-28)35-26)17-4-7-20(27)16(9-17)8-15-2-5-18(6-3-15)34-19-10-25(11-19)13-33-14-25/h2-7,9,19,21-24,28-31H,8,10-14H2,1H3/t21-,22-,23+,24-,26?/m1/s1
• InChIKey: RXJGJOMSBXSDFQ-HGXYQMEISA-N
• XLogP: 1.76
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.98
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?

The IUPAC name of (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (CID 90127754) is (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

What is the SMILES notation for (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?

The canonical SMILES for (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is COC1(c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?

The InChIKey is RXJGJOMSBXSDFQ-HGXYQMEISA-N. The full InChI is InChI=1S/C26H31ClO8/c1-32-26(24(31)23(30)22(29)21(12-28)35-26)17-4-7-20(27)16(9-17)8-15-2-5-18(6-3-15)34-19-10-25(11-19)13-33-14-25/h2-7,9,19,21-24,28-31H,8,10-14H2,1H3/t21-,22-,23+,24-,26?/m1/s1.

What are the key properties of (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?

(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 506.98 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 90127754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).