[8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate

C30H42O11 — CID 23265183

About [8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate

[8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate (PubChem CID 23265183) has the molecular formula C30H42O11 and a molecular weight of 578.66 g/mol. Its IUPAC name is [8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate.

Molecular Properties

• Compound Name: [8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
• PubChem CID: 23265183
• Molecular Formula: C30H42O11
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.27
• IUPAC Name: [8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
• SMILES: CC(=O)OCC1CCCC2C(COC(C)=O)(CC(OC(C)=O)c3ccoc3)C(C)CC(OC(C)=O)C12COC(C)=O
• InChI: InChI=1S/C30H42O11/c1-18-12-28(41-23(6)35)30(17-39-21(4)33)25(15-37-19(2)31)8-7-9-27(30)29(18,16-38-20(3)32)13-26(40-22(5)34)24-10-11-36-14-24/h10-11,14,18,25-28H,7-9,12-13,15-17H2,1-6H3
• InChIKey: HSQJZNKWISBYBF-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 144.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
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 [8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate?

The IUPAC name of [8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate (CID 23265183) is [8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate.

What is the SMILES notation for [8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate?

The canonical SMILES for [8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate is CC(=O)OCC1CCCC2C(COC(C)=O)(CC(OC(C)=O)c3ccoc3)C(C)CC(OC(C)=O)C12COC(C)=O.

What is the InChIKey of [8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate?

The InChIKey is HSQJZNKWISBYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O11/c1-18-12-28(41-23(6)35)30(17-39-21(4)33)25(15-37-19(2)31)8-7-9-27(30)29(18,16-38-20(3)32)13-26(40-22(5)34)24-10-11-36-14-24/h10-11,14,18,25-28H,7-9,12-13,15-17H2,1-6H3.

What are the key properties of [8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate?

[8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate has a molecular weight of 578.66 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 23265183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).