[(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate

C23H40O4 — CID 58420707

IUPAC[(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate
SMILES[2H]C([2H])([2H])C(/C=C/[C@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C)(OCOC)C([2H])([2H])[2H]
InChIInChI=1S/C23H40O4/c1-16-9-8-13-23(6)19(16)10-11-20(23)17(2)21(27-18(3)24)12-14-22(4,5)26-15-25-7/h12,14,16-17,19-21H,8-11,13,15H2,1-7H3/b14-12+/t16-,17-,19-,20+,21-,23-/m0/s1/i4D3,5D3
InChIKeyABNWTLCBSBYYAF-VTYOYPPFSA-N
MW386.61 g/mol
LogP5.36
Rot. Bonds10

About [(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate

[(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate (PubChem CID 58420707) has the molecular formula C23H40O4 and a molecular weight of 386.61 g/mol. Its IUPAC name is [(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate
PubChem CID58420707
Molecular FormulaC23H40O4
Molecular Weight386.61 g/mol
Exact Mass386.33
IUPAC Name[(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate
SMILES[2H]C([2H])([2H])C(/C=C/[C@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C)(OCOC)C([2H])([2H])[2H]
InChIInChI=1S/C23H40O4/c1-16-9-8-13-23(6)19(16)10-11-20(23)17(2)21(27-18(3)24)12-14-22(4,5)26-15-25-7/h12,14,16-17,19-21H,8-11,13,15H2,1-7H3/b14-12+/t16-,17-,19-,20+,21-,23-/m0/s1/i4D3,5D3
InChIKeyABNWTLCBSBYYAF-VTYOYPPFSA-N
XLogP5.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.61
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate?
The IUPAC name of [(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate (CID 58420707) is [(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate.
What is the SMILES notation for [(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate?
The canonical SMILES for [(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate is [2H]C([2H])([2H])C(/C=C/[C@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C)(OCOC)C([2H])([2H])[2H].
What is the InChIKey of [(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate?
The InChIKey is ABNWTLCBSBYYAF-VTYOYPPFSA-N. The full InChI is InChI=1S/C23H40O4/c1-16-9-8-13-23(6)19(16)10-11-20(23)17(2)21(27-18(3)24)12-14-22(4,5)26-15-25-7/h12,14,16-17,19-21H,8-11,13,15H2,1-7H3/b14-12+/t16-,17-,19-,20+,21-,23-/m0/s1/i4D3,5D3.
What are the key properties of [(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate?
[(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate has a molecular weight of 386.61 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7,7,7-trideuterio-6-(methoxymethoxy)-6-(trideuteriomethyl)hept-4-en-3-yl] acetate is sourced from PubChem (CID 58420707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).