[4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen

C37H42O7S — CID 157220913

About [4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen

[4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen (PubChem CID 157220913) has the molecular formula C37H42O7S and a molecular weight of 630.80 g/mol. Its IUPAC name is [4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen.

Molecular Properties

• Compound Name: [4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen
• PubChem CID: 157220913
• Molecular Formula: C37H42O7S
• Molecular Weight: 630.80 g/mol
• Exact Mass: 630.27
• IUPAC Name: [4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen
• SMILES: C.C=C1C=Cc2c(cccc2S(C)(=O)=O)C1=O.COc1ccc(Cc2cc(Cc3ccc(CO)cc3)c(CO)cc2OC)cc1.[H][H]
• InChI: InChI=1S/C24H26O4.C12H10O3S.CH4.H2/c1-27-23-9-7-18(8-10-23)12-21-13-20(22(16-26)14-24(21)28-2)11-17-3-5-19(15-25)6-4-17;1-8-6-7-9-10(12(8)13)4-3-5-11(9)16(2,14)15;;/h3-10,13-14,25-26H,11-12,15-16H2,1-2H3;3-7H,1H2,2H3;1H4;1H
• InChIKey: ASZCNUQFIJNXNF-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.80
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen?

The IUPAC name of [4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen (CID 157220913) is [4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen.

What is the SMILES notation for [4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen?

The canonical SMILES for [4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen is C.C=C1C=Cc2c(cccc2S(C)(=O)=O)C1=O.COc1ccc(Cc2cc(Cc3ccc(CO)cc3)c(CO)cc2OC)cc1.[H][H].

What is the InChIKey of [4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen?

The InChIKey is ASZCNUQFIJNXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4.C12H10O3S.CH4.H2/c1-27-23-9-7-18(8-10-23)12-21-13-20(22(16-26)14-24(21)28-2)11-17-3-5-19(15-25)6-4-17;1-8-6-7-9-10(12(8)13)4-3-5-11(9)16(2,14)15;;/h3-10,13-14,25-26H,11-12,15-16H2,1-2H3;3-7H,1H2,2H3;1H4;1H.

What are the key properties of [4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen?

[4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen has a molecular weight of 630.80 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(hydroxymethyl)-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methyl]phenyl]methanol;methane;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen is sourced from PubChem (CID 157220913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).