3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one

C31H48O4 — CID 121242461

About 3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one

3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one (PubChem CID 121242461) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is 3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one
• PubChem CID: 121242461
• Molecular Formula: C31H48O4
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.36
• IUPAC Name: 3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one
• SMILES: O=C1OC2CC(C3CCC(C4CCCC5C6CCCCC6OC45)CC3)CCC2C2CCC(O)CC12
• InChI: InChI=1S/C31H48O4/c32-21-13-15-23-25-14-12-20(16-29(25)35-31(33)27(23)17-21)18-8-10-19(11-9-18)22-5-3-6-26-24-4-1-2-7-28(24)34-30(22)26/h18-30,32H,1-17H2
• InChIKey: LIUIRSLRNMVTQD-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one?

The IUPAC name of 3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one (CID 121242461) is 3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one.

What is the SMILES notation for 3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one?

The canonical SMILES for 3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one is O=C1OC2CC(C3CCC(C4CCCC5C6CCCCC6OC45)CC3)CCC2C2CCC(O)CC12.

What is the InChIKey of 3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one?

The InChIKey is LIUIRSLRNMVTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O4/c32-21-13-15-23-25-14-12-20(16-29(25)35-31(33)27(23)17-21)18-8-10-19(11-9-18)22-5-3-6-26-24-4-1-2-7-28(24)34-30(22)26/h18-30,32H,1-17H2.

What are the key properties of 3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one?

3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one has a molecular weight of 484.72 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-8-hydroxy-1,2,3,4,4a,6a,7,8,9,10,10a,10b-dodecahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 121242461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).