2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate

C29H30ClO11- — CID 131736408

About 2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate

2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate (PubChem CID 131736408) has the molecular formula C29H30ClO11- and a molecular weight of 590.00 g/mol. Its IUPAC name is 2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate
• PubChem CID: 131736408
• Molecular Formula: C29H30ClO11-
• Molecular Weight: 590.00 g/mol
• Exact Mass: 589.15
• IUPAC Name: 2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate
• SMILES: CC(=O)OC(C)[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc(O)cc4)c3)(O1)[C@H](OC(C)=O)[C@@H](CC(=O)[O-])[C@@H]2OC(C)=O
• InChI: InChI=1S/C29H31ClO11/c1-15(38-16(2)31)28-14-37-29(41-28,27(40-18(4)33)23(13-25(35)36)26(28)39-17(3)32)21-7-10-24(30)20(12-21)11-19-5-8-22(34)9-6-19/h5-10,12,15,23,26-27,34H,11,13-14H2,1-4H3,(H,35,36)/p-1/t15?,23-,26-,27+,28+,29-/m0/s1
• InChIKey: GCZQQQZHDXLQBR-FTNOUGBZSA-M
• XLogP: 2.16
• TPSA: 157.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.00
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate?

The IUPAC name of 2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate (CID 131736408) is 2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate.

What is the SMILES notation for 2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate?

The canonical SMILES for 2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate is CC(=O)OC(C)[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc(O)cc4)c3)(O1)[C@H](OC(C)=O)[C@@H](CC(=O)[O-])[C@@H]2OC(C)=O.

What is the InChIKey of 2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate?

The InChIKey is GCZQQQZHDXLQBR-FTNOUGBZSA-M. The full InChI is InChI=1S/C29H31ClO11/c1-15(38-16(2)31)28-14-37-29(41-28,27(40-18(4)33)23(13-25(35)36)26(28)39-17(3)32)21-7-10-24(30)20(12-21)11-19-5-8-22(34)9-6-19/h5-10,12,15,23,26-27,34H,11,13-14H2,1-4H3,(H,35,36)/p-1/t15?,23-,26-,27+,28+,29-/m0/s1.

What are the key properties of 2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate?

2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate has a molecular weight of 590.00 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,3S,4R,5S)-2,4-diacetyloxy-1-(1-acetyloxyethyl)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetate is sourced from PubChem (CID 131736408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).