(2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one

C30H38O7 — CID 9496815

About (2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one

(2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 9496815) has the molecular formula C30H38O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is (2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one
• PubChem CID: 9496815
• Molecular Formula: C30H38O7
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.26
• IUPAC Name: (2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one
• SMILES: COc1cc(OC)c([C@@H]2CC(=O)c3c(OC)c(CC=C(C)C)c(OC)c(CC=C(C)C)c3O2)c(OC)c1
• InChI: InChI=1S/C30H38O7/c1-17(2)10-12-20-28(35-8)21(13-11-18(3)4)30-26(29(20)36-9)22(31)16-25(37-30)27-23(33-6)14-19(32-5)15-24(27)34-7/h10-11,14-15,25H,12-13,16H2,1-9H3/t25-/m0/s1
• InChIKey: DSEIBCJUAVQQQV-VWLOTQADSA-N
• XLogP: 6.45
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one (CID 9496815) is (2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one is COc1cc(OC)c([C@@H]2CC(=O)c3c(OC)c(CC=C(C)C)c(OC)c(CC=C(C)C)c3O2)c(OC)c1.

What is the InChIKey of (2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one?

The InChIKey is DSEIBCJUAVQQQV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H38O7/c1-17(2)10-12-20-28(35-8)21(13-11-18(3)4)30-26(29(20)36-9)22(31)16-25(37-30)27-23(33-6)14-19(32-5)15-24(27)34-7/h10-11,14-15,25H,12-13,16H2,1-9H3/t25-/m0/s1.

What are the key properties of (2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one?

(2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 510.63 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 9496815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).