[(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate

C31H38O6 — CID 166463948

About [(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate

[(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate (PubChem CID 166463948) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate.

Molecular Properties

• Compound Name: [(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate
• PubChem CID: 166463948
• Molecular Formula: C31H38O6
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.27
• IUPAC Name: [(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate
• SMILES: COc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)CC3)cc2c1O[C@]1(C)CC[C@@H](OC=O)C(C)(C)[C@H]1C2
• InChI: InChI=1S/C31H38O6/c1-29(2)11-9-22-23(33)14-20(15-24(22)36-29)8-7-19-13-21-17-26-30(3,4)27(35-18-32)10-12-31(26,5)37-28(21)25(16-19)34-6/h7-8,13-16,18,26-27,33H,9-12,17H2,1-6H3/b8-7+/t26-,27-,31-/m1/s1
• InChIKey: OPHLMZMHCHXHFP-QODMNUCZSA-N
• XLogP: 6.35
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate?

The IUPAC name of [(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate (CID 166463948) is [(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate.

What is the SMILES notation for [(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate?

The canonical SMILES for [(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate is COc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)CC3)cc2c1O[C@]1(C)CC[C@@H](OC=O)C(C)(C)[C@H]1C2.

What is the InChIKey of [(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate?

The InChIKey is OPHLMZMHCHXHFP-QODMNUCZSA-N. The full InChI is InChI=1S/C31H38O6/c1-29(2)11-9-22-23(33)14-20(15-24(22)36-29)8-7-19-13-21-17-26-30(3,4)27(35-18-32)10-12-31(26,5)37-28(21)25(16-19)34-6/h7-8,13-16,18,26-27,33H,9-12,17H2,1-6H3/b8-7+/t26-,27-,31-/m1/s1.

What are the key properties of [(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate?

[(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate has a molecular weight of 506.64 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate is sourced from PubChem (CID 166463948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).