(4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one

C32H38O6 — CID 129273249

About (4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one

(4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one (PubChem CID 129273249) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is (4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one.

Molecular Properties

• Compound Name: (4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one
• PubChem CID: 129273249
• Molecular Formula: C32H38O6
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.27
• IUPAC Name: (4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one
• SMILES: C=CC1(C)CC(=O)OC2(C#CC)C(OCOCc3ccccc3)C(C)CC[C@]12OCOCc1ccccc1
• InChI: InChI=1S/C32H38O6/c1-5-18-31-29(36-23-34-21-26-13-9-7-10-14-26)25(3)17-19-32(31,30(4,6-2)20-28(33)38-31)37-24-35-22-27-15-11-8-12-16-27/h6-16,25,29H,2,17,19-24H2,1,3-4H3/t25?,29?,30?,31?,32-/m0/s1
• InChIKey: WRJILMMAGCHIJF-SMTGCQDWSA-N
• XLogP: 5.81
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one?

The IUPAC name of (4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one (CID 129273249) is (4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one.

What is the SMILES notation for (4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one?

The canonical SMILES for (4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one is C=CC1(C)CC(=O)OC2(C#CC)C(OCOCc3ccccc3)C(C)CC[C@]12OCOCc1ccccc1.

What is the InChIKey of (4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one?

The InChIKey is WRJILMMAGCHIJF-SMTGCQDWSA-N. The full InChI is InChI=1S/C32H38O6/c1-5-18-31-29(36-23-34-21-26-13-9-7-10-14-26)25(3)17-19-32(31,30(4,6-2)20-28(33)38-31)37-24-35-22-27-15-11-8-12-16-27/h6-16,25,29H,2,17,19-24H2,1,3-4H3/t25?,29?,30?,31?,32-/m0/s1.

What are the key properties of (4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one?

(4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one has a molecular weight of 518.65 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one is sourced from PubChem (CID 129273249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).