(3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H26NO5P — CID 71485311

IUPAC(3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC#CCCCCN1C(=O)[C@H]2[C@H](CC=C[C@H]2P(=O)(OCC)OCC)C1=O
InChIInChI=1S/C18H26NO5P/c1-4-7-8-9-13-19-17(20)14-11-10-12-15(16(14)18(19)21)25(22,23-5-2)24-6-3/h1,10,12,14-16H,5-9,11,13H2,2-3H3/t14-,15+,16-/m0/s1
InChIKeyROBBVHLJGLXPTG-XHSDSOJGSA-N
MW367.38 g/mol
LogP2.99
Rot. Bonds9

About (3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 71485311) has the molecular formula C18H26NO5P and a molecular weight of 367.38 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID71485311
Molecular FormulaC18H26NO5P
Molecular Weight367.38 g/mol
Exact Mass367.15
IUPAC Name(3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC#CCCCCN1C(=O)[C@H]2[C@H](CC=C[C@H]2P(=O)(OCC)OCC)C1=O
InChIInChI=1S/C18H26NO5P/c1-4-7-8-9-13-19-17(20)14-11-10-12-15(16(14)18(19)21)25(22,23-5-2)24-6-3/h1,10,12,14-16H,5-9,11,13H2,2-3H3/t14-,15+,16-/m0/s1
InChIKeyROBBVHLJGLXPTG-XHSDSOJGSA-N
XLogP2.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 71485013
3-hex-5-ynyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 106209099
(3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 71485171
4-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 31581541
4-[(3aR,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 40623766
4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 124761876
5-ethyl-2-pent-4-ynyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513768
(3aR,7aS)-2-(5-methoxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98350564
[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid
CID 153353678
4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 157355294
2-pentyl-4-prop-2-enyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 70423584
1-hex-5-ynylpyrrole-2,5-dione
CID 71485174

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 71485311) is (3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C#CCCCCN1C(=O)[C@H]2[C@H](CC=C[C@H]2P(=O)(OCC)OCC)C1=O.
What is the InChIKey of (3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ROBBVHLJGLXPTG-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H26NO5P/c1-4-7-8-9-13-19-17(20)14-11-10-12-15(16(14)18(19)21)25(22,23-5-2)24-6-3/h1,10,12,14-16H,5-9,11,13H2,2-3H3/t14-,15+,16-/m0/s1.
What are the key properties of (3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 367.38 g/mol, XLogP of 2.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 71485311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).