[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

C28H33NO10 — CID 73354314

About [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 73354314) has the molecular formula C28H33NO10 and a molecular weight of 543.57 g/mol. Its IUPAC name is [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
• PubChem CID: 73354314
• Molecular Formula: C28H33NO10
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.21
• IUPAC Name: [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
• SMILES: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C1=CCOC1=O
• InChI: InChI=1S/C28H33NO10/c1-15-4-5-23-27(2,8-6-24(31)28(23,3)13-30)18(15)11-20(16-7-9-36-25(16)32)39-26(33)17-10-21-22(38-14-37-21)12-19(17)29(34)35/h7,10,12,18,20,23-24,30-31H,1,4-6,8-9,11,13-14H2,2-3H3/t18-,20?,23+,24-,27+,28+/m1/s1
• InChIKey: PBJZHISTQDFGCL-DTZVTBSISA-N
• XLogP: 3.46
• TPSA: 154.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 73354314) is [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C1=CCOC1=O.

What is the InChIKey of [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?

The InChIKey is PBJZHISTQDFGCL-DTZVTBSISA-N. The full InChI is InChI=1S/C28H33NO10/c1-15-4-5-23-27(2,8-6-24(31)28(23,3)13-30)18(15)11-20(16-7-9-36-25(16)32)39-26(33)17-10-21-22(38-14-37-21)12-19(17)29(34)35/h7,10,12,18,20,23-24,30-31H,1,4-6,8-9,11,13-14H2,2-3H3/t18-,20?,23+,24-,27+,28+/m1/s1.

What are the key properties of [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?

[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 543.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 73354314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).