(2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C30H34O5 — CID 162919555

About (2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

(2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 162919555) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• PubChem CID: 162919555
• Molecular Formula: C30H34O5
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.24
• IUPAC Name: (2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• SMILES: CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc3c(c1)C=CC(C)(C)O3)O2
• InChI: InChI=1S/C30H34O5/c1-17(2)7-10-21-27(32)22(11-8-18(3)4)29-26(28(21)33)23(31)16-25(34-29)19-9-12-24-20(15-19)13-14-30(5,6)35-24/h7-9,12-15,25,32-33H,10-11,16H2,1-6H3/t25-/m0/s1
• InChIKey: RPCILRXZRGPPAQ-VWLOTQADSA-N
• XLogP: 7.01
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 162919555) is (2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

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

The canonical SMILES for (2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc3c(c1)C=CC(C)(C)O3)O2.

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

The InChIKey is RPCILRXZRGPPAQ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34O5/c1-17(2)7-10-21-27(32)22(11-8-18(3)4)29-26(28(21)33)23(31)16-25(34-29)19-9-12-24-20(15-19)13-14-30(5,6)35-24/h7-9,12-15,25,32-33H,10-11,16H2,1-6H3/t25-/m0/s1.

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

(2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 474.60 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162919555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).