6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one

C40H64O6Si — CID 123622041

About 6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one

6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one (PubChem CID 123622041) has the molecular formula C40H64O6Si and a molecular weight of 669.03 g/mol. Its IUPAC name is 6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one.

Molecular Properties

• Compound Name: 6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one
• PubChem CID: 123622041
• Molecular Formula: C40H64O6Si
• Molecular Weight: 669.03 g/mol
• Exact Mass: 668.45
• IUPAC Name: 6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one
• SMILES: CCC=CC(C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](OCOC)C(C)C=Cc1ccc2oc(=O)ccc2c1
• InChI: InChI=1S/C40H64O6Si/c1-14-15-16-28(3)37(42)32(7)39(46-47(12,13)40(8,9)10)31(6)24-27(2)23-30(5)38(44-26-43-11)29(4)17-18-33-19-21-35-34(25-33)20-22-36(41)45-35/h15-23,25,28-32,37-39,42H,14,24,26H2,1-13H3/t28?,29?,30-,31-,32+,37-,38-,39+/m0/s1
• InChIKey: VTUGOLWFQDVDSH-WKLMFLALSA-N
• XLogP: 10.03
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.03
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one?

The IUPAC name of 6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one (CID 123622041) is 6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one.

What is the SMILES notation for 6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one?

The canonical SMILES for 6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one is CCC=CC(C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](OCOC)C(C)C=Cc1ccc2oc(=O)ccc2c1.

What is the InChIKey of 6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one?

The InChIKey is VTUGOLWFQDVDSH-WKLMFLALSA-N. The full InChI is InChI=1S/C40H64O6Si/c1-14-15-16-28(3)37(42)32(7)39(46-47(12,13)40(8,9)10)31(6)24-27(2)23-30(5)38(44-26-43-11)29(4)17-18-33-19-21-35-34(25-33)20-22-36(41)45-35/h15-23,25,28-32,37-39,42H,14,24,26H2,1-13H3/t28?,29?,30-,31-,32+,37-,38-,39+/m0/s1.

What are the key properties of 6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one?

6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one has a molecular weight of 669.03 g/mol, XLogP of 10.03, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one is sourced from PubChem (CID 123622041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).