methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate

C31H40O9 — CID 163156291

About methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate

methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate (PubChem CID 163156291) has the molecular formula C31H40O9 and a molecular weight of 556.65 g/mol. Its IUPAC name is methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate
• PubChem CID: 163156291
• Molecular Formula: C31H40O9
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.27
• IUPAC Name: methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate
• SMILES: C=C1C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1[C@@]1(C)[C@@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]1CC(=O)OC
• InChI: InChI=1S/C31H40O9/c1-17-21-9-10-22(20-11-12-37-16-20)30(21,6)25(38-18(2)32)13-23(17)31(7)24(14-27(34)36-8)29(4,5)40-28(35)15-26(31)39-19(3)33/h9,11-12,16,22-26H,1,10,13-15H2,2-8H3/t22-,23-,24-,25-,26-,30+,31+/m0/s1
• InChIKey: PFSXEHMBIOIAMD-LUFVGXTESA-N
• XLogP: 5.05
• TPSA: 118.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate?

The IUPAC name of methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate (CID 163156291) is methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate?

The canonical SMILES for methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate is C=C1C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1[C@@]1(C)[C@@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]1CC(=O)OC.

What is the InChIKey of methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate?

The InChIKey is PFSXEHMBIOIAMD-LUFVGXTESA-N. The full InChI is InChI=1S/C31H40O9/c1-17-21-9-10-22(20-11-12-37-16-20)30(21,6)25(38-18(2)32)13-23(17)31(7)24(14-27(34)36-8)29(4,5)40-28(35)15-26(31)39-19(3)33/h9,11-12,16,22-26H,1,10,13-15H2,2-8H3/t22-,23-,24-,25-,26-,30+,31+/m0/s1.

What are the key properties of methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate?

methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate has a molecular weight of 556.65 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate is sourced from PubChem (CID 163156291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).