(NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane

C49H64N2O12Si — CID 172936531

About (NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane

(NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane (PubChem CID 172936531) has the molecular formula C49H64N2O12Si and a molecular weight of 901.14 g/mol. Its IUPAC name is (NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane.

Molecular Properties

• Compound Name: (NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane
• PubChem CID: 172936531
• Molecular Formula: C49H64N2O12Si
• Molecular Weight: 901.14 g/mol
• Exact Mass: 900.42
• IUPAC Name: (NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane
• SMILES: C.COc1ccc(C2=C/C(=N/O)CCc3c2cc(OC)c(OC)c3OC)cc1O.COc1ccc(C2=C/C(=N/O)CCc3c2cc(OC)c(OC)c3OC)cc1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H37NO6Si.C21H23NO6.CH4/c1-27(2,3)35(8,9)34-23-14-17(10-13-22(23)30-4)20-15-18(28-29)11-12-19-21(20)16-24(31-5)26(33-7)25(19)32-6;1-25-18-8-5-12(9-17(18)23)15-10-13(22-24)6-7-14-16(15)11-19(26-2)21(28-4)20(14)27-3;/h10,13-16,29H,11-12H2,1-9H3;5,8-11,23-24H,6-7H2,1-4H3;1H4/b28-18+;22-13+
• InChIKey: UYNVDVIZDRPZSM-NTCHRNQCSA-N
• XLogP: 10.58
• TPSA: 168.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.14
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane?

The IUPAC name of (NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane (CID 172936531) is (NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane.

What is the SMILES notation for (NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane?

The canonical SMILES for (NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane is C.COc1ccc(C2=C/C(=N/O)CCc3c2cc(OC)c(OC)c3OC)cc1O.COc1ccc(C2=C/C(=N/O)CCc3c2cc(OC)c(OC)c3OC)cc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane?

The InChIKey is UYNVDVIZDRPZSM-NTCHRNQCSA-N. The full InChI is InChI=1S/C27H37NO6Si.C21H23NO6.CH4/c1-27(2,3)35(8,9)34-23-14-17(10-13-22(23)30-4)20-15-18(28-29)11-12-19-21(20)16-24(31-5)26(33-7)25(19)32-6;1-25-18-8-5-12(9-17(18)23)15-10-13(22-24)6-7-14-16(15)11-19(26-2)21(28-4)20(14)27-3;/h10,13-16,29H,11-12H2,1-9H3;5,8-11,23-24H,6-7H2,1-4H3;1H4/b28-18+;22-13+;.

What are the key properties of (NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane?

(NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane has a molecular weight of 901.14 g/mol, XLogP of 10.58, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane is sourced from PubChem (CID 172936531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).