[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate

C30H40O13 — CID 25171721

About [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate (PubChem CID 25171721) has the molecular formula C30H40O13 and a molecular weight of 608.64 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
• PubChem CID: 25171721
• Molecular Formula: C30H40O13
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.25
• IUPAC Name: [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
• SMILES: C=CCO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)O[C@H]1C
• InChI: InChI=1S/C30H40O13/c1-8-14-35-23-16(2)37-29(42-21(7)34)27(36-15-22-12-10-9-11-13-22)25(23)43-30-28(41-20(6)33)26(40-19(5)32)24(17(3)38-30)39-18(4)31/h8-13,16-17,23-30H,1,14-15H2,2-7H3/t16-,17-,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1
• InChIKey: GAGIPGXGQVJEDO-ZINADQJMSA-N
• XLogP: 2.38
• TPSA: 151.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate (CID 25171721) is [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate is C=CCO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)O[C@H]1C.

What is the InChIKey of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate?

The InChIKey is GAGIPGXGQVJEDO-ZINADQJMSA-N. The full InChI is InChI=1S/C30H40O13/c1-8-14-35-23-16(2)37-29(42-21(7)34)27(36-15-22-12-10-9-11-13-22)25(23)43-30-28(41-20(6)33)26(40-19(5)32)24(17(3)38-30)39-18(4)31/h8-13,16-17,23-30H,1,14-15H2,2-7H3/t16-,17-,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate?

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate has a molecular weight of 608.64 g/mol, XLogP of 2.38, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 25171721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).