[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate

C29H37ClO9 — CID 155346414

About [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate

[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 155346414) has the molecular formula C29H37ClO9 and a molecular weight of 565.06 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 155346414
• Molecular Formula: C29H37ClO9
• Molecular Weight: 565.06 g/mol
• Exact Mass: 564.21
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CC(C)(C)OCC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C29H37ClO9/c1-29(2,3)37-16-24(31)36-15-23-25(32)26(33)27(34)28(39-23)18-6-9-22(30)19(13-18)12-17-4-7-20(8-5-17)38-21-10-11-35-14-21/h4-9,13,21,23,25-28,32-34H,10-12,14-16H2,1-3H3/t21?,23-,25-,26+,27-,28+/m1/s1
• InChIKey: MJRPIPBYCSXEKO-RVQXGYOMSA-N
• XLogP: 2.98
• TPSA: 123.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.06
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate (CID 155346414) is [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate is CC(C)(C)OCC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is MJRPIPBYCSXEKO-RVQXGYOMSA-N. The full InChI is InChI=1S/C29H37ClO9/c1-29(2,3)37-16-24(31)36-15-23-25(32)26(33)27(34)28(39-23)18-6-9-22(30)19(13-18)12-17-4-7-20(8-5-17)38-21-10-11-35-14-21/h4-9,13,21,23,25-28,32-34H,10-12,14-16H2,1-3H3/t21?,23-,25-,26+,27-,28+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate?

[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 565.06 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 155346414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).