1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione

C27H44O2 — CID 90919101

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione (PubChem CID 90919101) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione
• PubChem CID: 90919101
• Molecular Formula: C27H44O2
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.33
• IUPAC Name: 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione
• SMILES: O=C(CCC(=O)C1CCCC2CCCCC21)C1CCCC2CCCCC2CCC1
• InChI: InChI=1S/C27H44O2/c28-26(23-14-5-11-20-8-1-2-9-21(20)12-6-15-23)18-19-27(29)25-17-7-13-22-10-3-4-16-24(22)25/h20-25H,1-19H2
• InChIKey: KSZPWOPXBSJSIW-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione?

The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione (CID 90919101) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione.

What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione?

The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione is O=C(CCC(=O)C1CCCC2CCCCC21)C1CCCC2CCCCC2CCC1.

What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione?

The InChIKey is KSZPWOPXBSJSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c28-26(23-14-5-11-20-8-1-2-9-21(20)12-6-15-23)18-19-27(29)25-17-7-13-22-10-3-4-16-24(22)25/h20-25H,1-19H2.

What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione?

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione has a molecular weight of 400.65 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione is sourced from PubChem (CID 90919101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).