(6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide

C28H43NO4 — CID 159527689

About (6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide

(6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide (PubChem CID 159527689) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is (6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
• PubChem CID: 159527689
• Molecular Formula: C28H43NO4
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.32
• IUPAC Name: (6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
• SMILES: CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)N[C@H](CO)C(C)(C)C)C[C@@H]21
• InChI: InChI=1S/C28H43NO4/c1-9-12-27(5,6)18-14-21(31)24-19-13-17(25(32)29-23(16-30)26(2,3)4)10-11-20(19)28(7,8)33-22(24)15-18/h10,14-15,19-20,23,30-31H,9,11-13,16H2,1-8H3,(H,29,32)/t19-,20-,23-/m1/s1
• InChIKey: ROSDSFVOEBIRSX-TXTKFYIRSA-N
• XLogP: 5.58
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.66
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?

The IUPAC name of (6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide (CID 159527689) is (6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide.

What is the SMILES notation for (6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?

The canonical SMILES for (6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide is CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)N[C@H](CO)C(C)(C)C)C[C@@H]21.

What is the InChIKey of (6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?

The InChIKey is ROSDSFVOEBIRSX-TXTKFYIRSA-N. The full InChI is InChI=1S/C28H43NO4/c1-9-12-27(5,6)18-14-21(31)24-19-13-17(25(32)29-23(16-30)26(2,3)4)10-11-20(19)28(7,8)33-22(24)15-18/h10,14-15,19-20,23,30-31H,9,11-13,16H2,1-8H3,(H,29,32)/t19-,20-,23-/m1/s1.

What are the key properties of (6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?

(6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide has a molecular weight of 457.66 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide is sourced from PubChem (CID 159527689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).