[(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate

C40H71O7PSi — CID 134971904

About [(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate

[(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate (PubChem CID 134971904) has the molecular formula C40H71O7PSi and a molecular weight of 723.06 g/mol. Its IUPAC name is [(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate.

Molecular Properties

• Compound Name: [(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate
• PubChem CID: 134971904
• Molecular Formula: C40H71O7PSi
• Molecular Weight: 723.06 g/mol
• Exact Mass: 722.47
• IUPAC Name: [(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@H](/C=C/C(C)(C)OCOC)OP(=O)(OCC)OCC)CC[C@@H]23)C[C@@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C40H71O7PSi/c1-15-44-48(41,45-16-2)46-36(23-25-39(9,10)43-28-42-12)31(5)34-21-22-35-32(18-17-24-40(34,35)11)19-20-33-26-29(3)27-37(30(33)4)47-49(13,14)38(6,7)8/h19-20,23,25,29,31,34-37H,4,15-18,21-22,24,26-28H2,1-3,5-14H3/b25-23+,32-19+,33-20-/t29-,31+,34-,35+,36+,37+,40-/m1/s1
• InChIKey: SRNVHLZPZOFATC-LIRJNVKZSA-N
• XLogP: 11.59
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.06
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate?

The IUPAC name of [(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate (CID 134971904) is [(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate.

What is the SMILES notation for [(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate?

The canonical SMILES for [(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@H](/C=C/C(C)(C)OCOC)OP(=O)(OCC)OCC)CC[C@@H]23)C[C@@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate?

The InChIKey is SRNVHLZPZOFATC-LIRJNVKZSA-N. The full InChI is InChI=1S/C40H71O7PSi/c1-15-44-48(41,45-16-2)46-36(23-25-39(9,10)43-28-42-12)31(5)34-21-22-35-32(18-17-24-40(34,35)11)19-20-33-26-29(3)27-37(30(33)4)47-49(13,14)38(6,7)8/h19-20,23,25,29,31,34-37H,4,15-18,21-22,24,26-28H2,1-3,5-14H3/b25-23+,32-19+,33-20-/t29-,31+,34-,35+,36+,37+,40-/m1/s1.

What are the key properties of [(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate?

[(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate has a molecular weight of 723.06 g/mol, XLogP of 11.59, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate is sourced from PubChem (CID 134971904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).