propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate

C28H44O5 — CID 10582661

About propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate

propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate (PubChem CID 10582661) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate
• PubChem CID: 10582661
• Molecular Formula: C28H44O5
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.32
• IUPAC Name: propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate
• SMILES: C=CC[C@H](C)[C@H](OCc1ccccc1)[C@@H](C)[C@H]1OC(C)(C)O[C@@H](CC(=O)OC(C)C)C1(C)C
• InChI: InChI=1S/C28H44O5/c1-10-14-20(4)25(30-18-22-15-12-11-13-16-22)21(5)26-27(6,7)23(32-28(8,9)33-26)17-24(29)31-19(2)3/h10-13,15-16,19-21,23,25-26H,1,14,17-18H2,2-9H3/t20-,21+,23-,25-,26+/m0/s1
• InChIKey: ZQNALIMGPZBXDT-SCKNTPHJSA-N
• XLogP: 6.31
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate?

The IUPAC name of propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate (CID 10582661) is propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate is C=CC[C@H](C)[C@H](OCc1ccccc1)[C@@H](C)[C@H]1OC(C)(C)O[C@@H](CC(=O)OC(C)C)C1(C)C.

What is the InChIKey of propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate?

The InChIKey is ZQNALIMGPZBXDT-SCKNTPHJSA-N. The full InChI is InChI=1S/C28H44O5/c1-10-14-20(4)25(30-18-22-15-12-11-13-16-22)21(5)26-27(6,7)23(32-28(8,9)33-26)17-24(29)31-19(2)3/h10-13,15-16,19-21,23,25-26H,1,14,17-18H2,2-9H3/t20-,21+,23-,25-,26+/m0/s1.

What are the key properties of propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate?

propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate has a molecular weight of 460.66 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(4S,6R)-2,2,5,5-tetramethyl-6-[(2R,3S,4S)-4-methyl-3-phenylmethoxyhept-6-en-2-yl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 10582661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).