2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate

C28H42O6 — CID 153371168

About 2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate

2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate (PubChem CID 153371168) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
• PubChem CID: 153371168
• Molecular Formula: C28H42O6
• Molecular Weight: 474.64 g/mol
• Exact Mass: 474.30
• IUPAC Name: 2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)OCC(O)CO)C[C@@H]21
• InChI: InChI=1S/C28H42O6/c1-6-7-8-9-12-27(2,3)19-14-23(31)25-21-13-18(26(32)33-17-20(30)16-29)10-11-22(21)28(4,5)34-24(25)15-19/h10,14-15,20-22,29-31H,6-9,11-13,16-17H2,1-5H3/t20?,21-,22-/m1/s1
• InChIKey: WLLHKUGGGBTIFU-HRUVVLKGSA-N
• XLogP: 5.13
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.64
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate?

The IUPAC name of 2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate (CID 153371168) is 2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate.

What is the SMILES notation for 2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate?

The canonical SMILES for 2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)OCC(O)CO)C[C@@H]21.

What is the InChIKey of 2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate?

The InChIKey is WLLHKUGGGBTIFU-HRUVVLKGSA-N. The full InChI is InChI=1S/C28H42O6/c1-6-7-8-9-12-27(2,3)19-14-23(31)25-21-13-18(26(32)33-17-20(30)16-29)10-11-22(21)28(4,5)34-24(25)15-19/h10,14-15,20-22,29-31H,6-9,11-13,16-17H2,1-5H3/t20?,21-,22-/m1/s1.

What are the key properties of 2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate?

2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate has a molecular weight of 474.64 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate is sourced from PubChem (CID 153371168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).