2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C26H31NO7 — CID 177117958

About 2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 177117958) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 177117958
• Molecular Formula: C26H31NO7
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.21
• IUPAC Name: 2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1cc(C)c(=O)c(O[C@H]3CCOC3)cc1[C@H](CC(N)=O)CC2
• InChI: InChI=1S/C26H31NO7/c1-14-9-19-18(12-20(24(14)29)34-17-7-8-33-13-17)15(11-22(27)28)5-6-16-10-21(30-2)25(31-3)26(32-4)23(16)19/h9-10,12,15,17H,5-8,11,13H2,1-4H3,(H2,27,28)/t15-,17-/m0/s1
• InChIKey: QMXJSUUGVOCQQW-RDJZCZTQSA-N
• XLogP: 3.12
• TPSA: 106.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of 2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 177117958) is 2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for 2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for 2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1cc(C)c(=O)c(O[C@H]3CCOC3)cc1[C@H](CC(N)=O)CC2.

What is the InChIKey of 2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is QMXJSUUGVOCQQW-RDJZCZTQSA-N. The full InChI is InChI=1S/C26H31NO7/c1-14-9-19-18(12-20(24(14)29)34-17-7-8-33-13-17)15(11-22(27)28)5-6-16-10-21(30-2)25(31-3)26(32-4)23(16)19/h9-10,12,15,17H,5-8,11,13H2,1-4H3,(H2,27,28)/t15-,17-/m0/s1.

What are the key properties of 2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 469.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 177117958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).