[(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate

C30H59O7PSi — CID 10793547

IUPAC[(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)O[C@@H](/C=C/C(C)(C)OCOC)[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C30H59O7PSi/c1-13-34-38(31,35-14-2)36-26(19-21-29(7,8)33-22-32-10)23(3)24-17-18-25-27(16-15-20-30(24,25)9)37-39(11,12)28(4,5)6/h19,21,23-27H,13-18,20,22H2,1-12H3/b21-19+/t23-,24+,25-,26-,27-,30+/m0/s1
InChIKeyAXFMHHXBTAHRFN-JNXDKFHGSA-N
MW590.86 g/mol
LogP8.75
Rot. Bonds15

About [(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate

[(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate (PubChem CID 10793547) has the molecular formula C30H59O7PSi and a molecular weight of 590.86 g/mol. Its IUPAC name is [(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate.

Molecular Properties

Compound Name[(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate
PubChem CID10793547
Molecular FormulaC30H59O7PSi
Molecular Weight590.86 g/mol
Exact Mass590.38
IUPAC Name[(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)O[C@@H](/C=C/C(C)(C)OCOC)[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C30H59O7PSi/c1-13-34-38(31,35-14-2)36-26(19-21-29(7,8)33-22-32-10)23(3)24-17-18-25-27(16-15-20-30(24,25)9)37-39(11,12)28(4,5)6/h19,21,23-27H,13-18,20,22H2,1-12H3/b21-19+/t23-,24+,25-,26-,27-,30+/m0/s1
InChIKeyAXFMHHXBTAHRFN-JNXDKFHGSA-N
XLogP8.75
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.86
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate?
The IUPAC name of [(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate (CID 10793547) is [(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate.
What is the SMILES notation for [(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate?
The canonical SMILES for [(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate is CCOP(=O)(OCC)O[C@@H](/C=C/C(C)(C)OCOC)[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of [(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate?
The InChIKey is AXFMHHXBTAHRFN-JNXDKFHGSA-N. The full InChI is InChI=1S/C30H59O7PSi/c1-13-34-38(31,35-14-2)36-26(19-21-29(7,8)33-22-32-10)23(3)24-17-18-25-27(16-15-20-30(24,25)9)37-39(11,12)28(4,5)6/h19,21,23-27H,13-18,20,22H2,1-12H3/b21-19+/t23-,24+,25-,26-,27-,30+/m0/s1.
What are the key properties of [(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate?
[(E,2S,3S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate has a molecular weight of 590.86 g/mol, XLogP of 8.75, 15 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,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-(methoxymethoxy)-6-methylhept-4-en-3-yl] diethyl phosphate is sourced from PubChem (CID 10793547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).