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

C28H43NO5 — CID 158367498

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

(6aR,10aR)-N-(1,3-dihydroxypropan-2-yl)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide (PubChem CID 158367498) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is (6aR,10aR)-N-(1,3-dihydroxypropan-2-yl)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,10aR)-N-(1,3-dihydroxypropan-2-yl)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
• PubChem CID: 158367498
• Molecular Formula: C28H43NO5
• Molecular Weight: 473.65 g/mol
• Exact Mass: 473.31
• IUPAC Name: (6aR,10aR)-N-(1,3-dihydroxypropan-2-yl)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)NC(CO)CO)C[C@@H]21
• InChI: InChI=1S/C28H43NO5/c1-6-7-8-9-12-27(2,3)19-14-23(32)25-21-13-18(26(33)29-20(16-30)17-31)10-11-22(21)28(4,5)34-24(25)15-19/h10,14-15,20-22,30-32H,6-9,11-13,16-17H2,1-5H3,(H,29,33)/t21-,22-/m1/s1
• InChIKey: MIIWNUWUZSWAMD-FGZHOGPDSA-N
• XLogP: 4.70
• TPSA: 99.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.65
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6aR,10aR)-N-(1,3-dihydroxypropan-2-yl)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide (CID 158367498) is (6aR,10aR)-N-(1,3-dihydroxypropan-2-yl)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide.

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

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

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

The InChIKey is MIIWNUWUZSWAMD-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H43NO5/c1-6-7-8-9-12-27(2,3)19-14-23(32)25-21-13-18(26(33)29-20(16-30)17-31)10-11-22(21)28(4,5)34-24(25)15-19/h10,14-15,20-22,30-32H,6-9,11-13,16-17H2,1-5H3,(H,29,33)/t21-,22-/m1/s1.

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

(6aR,10aR)-N-(1,3-dihydroxypropan-2-yl)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide has a molecular weight of 473.65 g/mol, XLogP of 4.70, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-N-(1,3-dihydroxypropan-2-yl)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide is sourced from PubChem (CID 158367498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).